From 6151b2c0152cb08361971d95a9f187980728a0ab Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Fri, 28 Apr 2023 14:24:09 +0000 Subject: [PATCH 001/126] Template update for nf-core/tools version 2.8 --- .editorconfig | 2 +- .github/ISSUE_TEMPLATE/bug_report.yml | 2 +- .github/PULL_REQUEST_TEMPLATE.md | 3 +- .github/workflows/awsfulltest.yml | 2 +- .github/workflows/awstest.yml | 2 +- .github/workflows/branch.yml | 2 +- .github/workflows/clean-up.yml | 24 ++++ .github/workflows/linting.yml | 2 +- .pre-commit-config.yaml | 5 + CHANGELOG.md | 2 +- README.md | 74 ++++++---- bin/check_samplesheet.py | 3 - conf/base.config | 2 +- conf/igenomes.config | 8 ++ conf/test_full.config | 2 + docs/usage.md | 130 +++++------------- lib/NfcoreSchema.groovy | 4 +- lib/WorkflowMain.groovy | 13 +- lib/WorkflowMhcquant.groovy | 12 +- main.nf | 1 - modules.json | 4 +- modules/local/samplesheet_check.nf | 2 +- .../custom/dumpsoftwareversions/main.nf | 6 +- .../custom/dumpsoftwareversions/meta.yml | 2 + modules/nf-core/multiqc/main.nf | 6 +- modules/nf-core/multiqc/meta.yml | 3 +- nextflow.config | 31 ++++- tower.yml | 5 + 28 files changed, 195 insertions(+), 159 deletions(-) create mode 100644 .github/workflows/clean-up.yml create mode 100644 .pre-commit-config.yaml create mode 100644 tower.yml diff --git a/.editorconfig b/.editorconfig index b78de6e6..b6b31907 100644 --- a/.editorconfig +++ b/.editorconfig @@ -8,7 +8,7 @@ trim_trailing_whitespace = true indent_size = 4 indent_style = space -[*.{md,yml,yaml,html,css,scss,js,cff}] +[*.{md,yml,yaml,html,css,scss,js}] indent_size = 2 # These files are edited and tested upstream in nf-core/modules diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml index 9aed7942..cc533f97 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yml +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -45,6 +45,6 @@ body: * Nextflow version _(eg. 22.10.1)_ * Hardware _(eg. HPC, Desktop, Cloud)_ * Executor _(eg. slurm, local, awsbatch)_ - * Container engine: _(e.g. Docker, Singularity, Conda, Podman, Shifter or Charliecloud)_ + * Container engine: _(e.g. Docker, Singularity, Conda, Podman, Shifter, Charliecloud, or Apptainer)_ * OS _(eg. CentOS Linux, macOS, Linux Mint)_ * Version of nf-core/mhcquant _(eg. 1.1, 1.5, 1.8.2)_ diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index a66a077d..81a85842 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -15,7 +15,8 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! -- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md)- [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. +- [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) +- [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 593708cc..be94bacc 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: nf-core/tower-action@v3 + uses: seqeralabs/action-tower-launch@v1 # TODO nf-core: You can customise AWS full pipeline tests as required # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 52b781f2..b0e2d6a9 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -12,7 +12,7 @@ jobs: steps: # Launch workflow using Tower CLI tool action - name: Launch workflow via tower - uses: nf-core/tower-action@v3 + uses: seqeralabs/action-tower-launch@v1 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index c7b6a4cd..d4730960 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -13,7 +13,7 @@ jobs: - name: Check PRs if: github.repository == 'nf-core/mhcquant' run: | - { [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] + { [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF == "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] # If the above check failed, post a comment on the PR explaining the failure # NOTE - this doesn't currently work if the PR is coming from a fork, due to limitations in GitHub actions secrets diff --git a/.github/workflows/clean-up.yml b/.github/workflows/clean-up.yml new file mode 100644 index 00000000..694e90ec --- /dev/null +++ b/.github/workflows/clean-up.yml @@ -0,0 +1,24 @@ +name: "Close user-tagged issues and PRs" +on: + schedule: + - cron: "0 0 * * 0" # Once a week + +jobs: + clean-up: + runs-on: ubuntu-latest + permissions: + issues: write + pull-requests: write + steps: + - uses: actions/stale@v7 + with: + stale-issue-message: "This issue has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment otherwise this issue will be closed in 20 days." + stale-pr-message: "This PR has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment if it is still useful." + close-issue-message: "This issue was closed because it has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor and then staled for 20 days with no activity." + days-before-stale: 30 + days-before-close: 20 + days-before-pr-close: -1 + any-of-labels: "awaiting-changes,awaiting-feedback" + exempt-issue-labels: "WIP" + exempt-pr-labels: "WIP" + repo-token: "${{ secrets.GITHUB_TOKEN }}" diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 858d622e..888cb4bc 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -78,7 +78,7 @@ jobs: - uses: actions/setup-python@v4 with: - python-version: "3.7" + python-version: "3.8" architecture: "x64" - name: Install dependencies diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 00000000..0c31cdb9 --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,5 @@ +repos: + - repo: https://github.com/pre-commit/mirrors-prettier + rev: "v2.7.1" + hooks: + - id: prettier diff --git a/CHANGELOG.md b/CHANGELOG.md index 5ea7a4f5..6bdadbca 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v2.3.2dev - [date] +## v2.4.1dev - [date] Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re/) template. diff --git a/README.md b/README.md index cc037587..87585fa4 100644 --- a/README.md +++ b/README.md @@ -8,57 +8,71 @@ [![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/) [![Launch on Nextflow Tower](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Nextflow%20Tower-%234256e7)](https://tower.nf/launch?pipeline=https://github.com/nf-core/mhcquant) -[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23mhcquant-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/mhcquant)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core) +[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23mhcquant-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/mhcquant)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core) ## Introduction - +**nf-core/mhcquant** is a bioinformatics pipeline that ... -**nf-core/mhcquant** is a bioinformatics best-practice analysis pipeline for Identify and quantify peptides from mass spectrometry raw data. - -The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool to run tasks across multiple compute infrastructures in a very portable manner. It uses Docker/Singularity containers making installation trivial and results highly reproducible. The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementation of this pipeline uses one container per process which makes it much easier to maintain and update software dependencies. Where possible, these processes have been submitted to and installed from [nf-core/modules](https://github.com/nf-core/modules) in order to make them available to all nf-core pipelines, and to everyone within the Nextflow community! - - - -On release, automated continuous integration tests run the pipeline on a full-sized dataset on the AWS cloud infrastructure. This ensures that the pipeline runs on AWS, has sensible resource allocation defaults set to run on real-world datasets, and permits the persistent storage of results to benchmark between pipeline releases and other analysis sources.The results obtained from the full-sized test can be viewed on the [nf-core website](https://nf-co.re/mhcquant/results). - -## Pipeline summary + + 1. Read QC ([`FastQC`](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/)) 2. Present QC for raw reads ([`MultiQC`](http://multiqc.info/)) -## Quick Start +## Usage + +> **Note** +> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how +> to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) +> with `-profile test` before running the workflow on actual data. + + - Note that some form of configuration will be needed so that Nextflow knows how to fetch the required software. This is usually done in the form of a config profile (`YOURPROFILE` in the example command above). You can chain multiple config profiles in a comma-separated string. +Now, you can run the pipeline using: - > - The pipeline comes with config profiles called `docker`, `singularity`, `podman`, `shifter`, `charliecloud` and `conda` which instruct the pipeline to use the named tool for software management. For example, `-profile test,docker`. - > - Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. - > - If you are using `singularity`, please use the [`nf-core download`](https://nf-co.re/tools/#downloading-pipelines-for-offline-use) command to download images first, before running the pipeline. Setting the [`NXF_SINGULARITY_CACHEDIR` or `singularity.cacheDir`](https://www.nextflow.io/docs/latest/singularity.html?#singularity-docker-hub) Nextflow options enables you to store and re-use the images from a central location for future pipeline runs. - > - If you are using `conda`, it is highly recommended to use the [`NXF_CONDA_CACHEDIR` or `conda.cacheDir`](https://www.nextflow.io/docs/latest/conda.html) settings to store the environments in a central location for future pipeline runs. + -4. Start running your own analysis! +```bash +nextflow run nf-core/mhcquant \ + -profile \ + --input samplesheet.csv \ + --outdir +``` - +> **Warning:** +> Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those +> provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; +> see [docs](https://nf-co.re/usage/configuration#custom-configuration-files). - ```bash - nextflow run nf-core/mhcquant --input samplesheet.csv --outdir --genome GRCh37 -profile - ``` +For more details, please refer to the [usage documentation](https://nf-co.re/mhcquant/usage) and the [parameter documentation](https://nf-co.re/mhcquant/parameters). -## Documentation +## Pipeline output -The nf-core/mhcquant pipeline comes with documentation about the pipeline [usage](https://nf-co.re/mhcquant/usage), [parameters](https://nf-co.re/mhcquant/parameters) and [output](https://nf-co.re/mhcquant/output). +To see the the results of a test run with a full size dataset refer to the [results](https://nf-co.re/mhcquant/results) tab on the nf-core website pipeline page. +For more details about the output files and reports, please refer to the +[output documentation](https://nf-co.re/mhcquant/output). ## Credits diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index 11b15572..4a758fe0 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -158,9 +158,6 @@ def sniff_format(handle): peek = read_head(handle) handle.seek(0) sniffer = csv.Sniffer() - if not sniffer.has_header(peek): - logger.critical("The given sample sheet does not appear to contain a header.") - sys.exit(1) dialect = sniffer.sniff(peek) return dialect diff --git a/conf/base.config b/conf/base.config index 12ad269e..734583ec 100644 --- a/conf/base.config +++ b/conf/base.config @@ -15,7 +15,7 @@ process { memory = { check_max( 6.GB * task.attempt, 'memory' ) } time = { check_max( 4.h * task.attempt, 'time' ) } - errorStrategy = { task.exitStatus in [143,137,104,134,139] ? 'retry' : 'finish' } + errorStrategy = { task.exitStatus in ((130..145) + 104) ? 'retry' : 'finish' } maxRetries = 1 maxErrors = '-1' diff --git a/conf/igenomes.config b/conf/igenomes.config index 7a1b3ac6..3f114377 100644 --- a/conf/igenomes.config +++ b/conf/igenomes.config @@ -36,6 +36,14 @@ params { macs_gsize = "2.7e9" blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" } + 'CHM13' { + fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/CHM13/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/CHM13/Sequence/BWAIndex/" + bwamem2 = "${params.igenomes_base}/Homo_sapiens/UCSC/CHM13/Sequence/BWAmem2Index/" + gtf = "${params.igenomes_base}/Homo_sapiens/NCBI/CHM13/Annotation/Genes/genes.gtf" + gff = "ftp://ftp.ncbi.nlm.nih.gov/genomes/all/GCF/009/914/755/GCF_009914755.1_T2T-CHM13v2.0/GCF_009914755.1_T2T-CHM13v2.0_genomic.gff.gz" + mito_name = "chrM" + } 'GRCm38' { fasta = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/WholeGenomeFasta/genome.fa" bwa = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BWAIndex/version0.6.0/" diff --git a/conf/test_full.config b/conf/test_full.config index 0158c321..c6f3250c 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -10,6 +10,8 @@ ---------------------------------------------------------------------------------------- */ +cleanup = true + params { config_profile_name = 'Full test profile' config_profile_description = 'Full test dataset to check pipeline function' diff --git a/docs/usage.md b/docs/usage.md index de7788b3..3a4a1543 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -71,6 +71,29 @@ work # Directory containing the nextflow working files # Other nextflow hidden files, eg. history of pipeline runs and old logs. ``` +If you wish to repeatedly use the same parameters for multiple runs, rather than specifying each flag in the command, you can specify these in a params file. + +Pipeline settings can be provided in a `yaml` or `json` file via `-params-file `. + +> ⚠️ Do not use `-c ` to specify parameters as this will result in errors. Custom config files specified with `-c` must only be used for [tuning process resource specifications](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources), other infrastructural tweaks (such as output directories), or module arguments (args). +> The above pipeline run specified with a params file in yaml format: + +```bash +nextflow run nf-core/mhcquant -profile docker -params-file params.yaml +``` + +with `params.yaml` containing: + +```yaml +input: './samplesheet.csv' +outdir: './results/' +genome: 'GRCh37' +input: 'data' +<...> +``` + +You can also generate such `YAML`/`JSON` files via [nf-core/launch](https://nf-co.re/launch). + ### Updating the pipeline When you run the above command, Nextflow automatically pulls the pipeline code from GitHub and stores it as a cached version. When running the pipeline after this, it will always use the cached version if available - even if the pipeline has been updated since. To make sure that you're running the latest version of the pipeline, make sure that you regularly update the cached version of the pipeline: @@ -87,6 +110,10 @@ First, go to the [nf-core/mhcquant releases page](https://github.com/nf-core/mhc This version number will be logged in reports when you run the pipeline, so that you'll know what you used when you look back in the future. For example, at the bottom of the MultiQC reports. +To further assist in reproducbility, you can use share and re-use [parameter files](#running-the-pipeline) to repeat pipeline runs with the same settings without having to write out a command with every single parameter. + +> 💡 If you wish to share such profile (such as upload as supplementary material for academic publications), make sure to NOT include cluster specific paths to files, nor institutional specific profiles. + ## Core Nextflow arguments > **NB:** These options are part of Nextflow and use a _single_ hyphen (pipeline parameters use a double-hyphen). @@ -95,7 +122,7 @@ This version number will be logged in reports when you run the pipeline, so that Use this parameter to choose a configuration profile. Profiles can give configuration presets for different compute environments. -Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Shifter, Charliecloud, Conda) - see below. +Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Shifter, Charliecloud, Apptainer, Conda) - see below. > We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. @@ -119,8 +146,10 @@ If `-profile` is not specified, the pipeline will run locally and expect all sof - A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) - `charliecloud` - A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) +- `apptainer` + - A generic configuration profile to be used with [Apptainer](https://apptainer.org/) - `conda` - - A generic configuration profile to be used with [Conda](https://conda.io/docs/). Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. + - A generic configuration profile to be used with [Conda](https://conda.io/docs/). Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter, Charliecloud, or Apptainer. ### `-resume` @@ -138,102 +167,19 @@ Specify the path to a specific config file (this is a core Nextflow command). Se Whilst the default requirements set within the pipeline will hopefully work for most people and with most input data, you may find that you want to customise the compute resources that the pipeline requests. Each step in the pipeline has a default set of requirements for number of CPUs, memory and time. For most of the steps in the pipeline, if the job exits with any of the error codes specified [here](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/base.config#L18) it will automatically be resubmitted with higher requests (2 x original, then 3 x original). If it still fails after the third attempt then the pipeline execution is stopped. -For example, if the nf-core/rnaseq pipeline is failing after multiple re-submissions of the `STAR_ALIGN` process due to an exit code of `137` this would indicate that there is an out of memory issue: - -```console -[62/149eb0] NOTE: Process `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) -- Execution is retried (1) -Error executing process > 'NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)' - -Caused by: - Process `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN (WT_REP1)` terminated with an error exit status (137) - -Command executed: - STAR \ - --genomeDir star \ - --readFilesIn WT_REP1_trimmed.fq.gz \ - --runThreadN 2 \ - --outFileNamePrefix WT_REP1. \ - - -Command exit status: - 137 - -Command output: - (empty) - -Command error: - .command.sh: line 9: 30 Killed STAR --genomeDir star --readFilesIn WT_REP1_trimmed.fq.gz --runThreadN 2 --outFileNamePrefix WT_REP1. -Work dir: - /home/pipelinetest/work/9d/172ca5881234073e8d76f2a19c88fb - -Tip: you can replicate the issue by changing to the process work dir and entering the command `bash .command.run` -``` - -#### For beginners - -A first step to bypass this error, you could try to increase the amount of CPUs, memory, and time for the whole pipeline. Therefor you can try to increase the resource for the parameters `--max_cpus`, `--max_memory`, and `--max_time`. Based on the error above, you have to increase the amount of memory. Therefore you can go to the [parameter documentation of rnaseq](https://nf-co.re/rnaseq/3.9/parameters) and scroll down to the `show hidden parameter` button to get the default value for `--max_memory`. In this case 128GB, you than can try to run your pipeline again with `--max_memory 200GB -resume` to skip all process, that were already calculated. If you can not increase the resource of the complete pipeline, you can try to adapt the resource for a single process as mentioned below. - -#### Advanced option on process level - -To bypass this error you would need to find exactly which resources are set by the `STAR_ALIGN` process. The quickest way is to search for `process STAR_ALIGN` in the [nf-core/rnaseq Github repo](https://github.com/nf-core/rnaseq/search?q=process+STAR_ALIGN). -We have standardised the structure of Nextflow DSL2 pipelines such that all module files will be present in the `modules/` directory and so, based on the search results, the file we want is `modules/nf-core/star/align/main.nf`. -If you click on the link to that file you will notice that there is a `label` directive at the top of the module that is set to [`label process_high`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/modules/nf-core/software/star/align/main.nf#L9). -The [Nextflow `label`](https://www.nextflow.io/docs/latest/process.html#label) directive allows us to organise workflow processes in separate groups which can be referenced in a configuration file to select and configure subset of processes having similar computing requirements. -The default values for the `process_high` label are set in the pipeline's [`base.config`](https://github.com/nf-core/rnaseq/blob/4c27ef5610c87db00c3c5a3eed10b1d161abf575/conf/base.config#L33-L37) which in this case is defined as 72GB. -Providing you haven't set any other standard nf-core parameters to **cap** the [maximum resources](https://nf-co.re/usage/configuration#max-resources) used by the pipeline then we can try and bypass the `STAR_ALIGN` process failure by creating a custom config file that sets at least 72GB of memory, in this case increased to 100GB. -The custom config below can then be provided to the pipeline via the [`-c`](#-c) parameter as highlighted in previous sections. - -```nextflow -process { - withName: 'NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN' { - memory = 100.GB - } -} -``` - -> **NB:** We specify the full process name i.e. `NFCORE_RNASEQ:RNASEQ:ALIGN_STAR:STAR_ALIGN` in the config file because this takes priority over the short name (`STAR_ALIGN`) and allows existing configuration using the full process name to be correctly overridden. -> -> If you get a warning suggesting that the process selector isn't recognised check that the process name has been specified correctly. - -### Updating containers (advanced users) - -The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementation of this pipeline uses one container per process which makes it much easier to maintain and update software dependencies. If for some reason you need to use a different version of a particular tool with the pipeline then you just need to identify the `process` name and override the Nextflow `container` definition for that process using the `withName` declaration. For example, in the [nf-core/viralrecon](https://nf-co.re/viralrecon) pipeline a tool called [Pangolin](https://github.com/cov-lineages/pangolin) has been used during the COVID-19 pandemic to assign lineages to SARS-CoV-2 genome sequenced samples. Given that the lineage assignments change quite frequently it doesn't make sense to re-release the nf-core/viralrecon everytime a new version of Pangolin has been released. However, you can override the default container used by the pipeline by creating a custom config file and passing it as a command-line argument via `-c custom.config`. - -1. Check the default version used by the pipeline in the module file for [Pangolin](https://github.com/nf-core/viralrecon/blob/a85d5969f9025409e3618d6c280ef15ce417df65/modules/nf-core/software/pangolin/main.nf#L14-L19) -2. Find the latest version of the Biocontainer available on [Quay.io](https://quay.io/repository/biocontainers/pangolin?tag=latest&tab=tags) -3. Create the custom config accordingly: - - - For Docker: +To change the resource requests, please see the [max resources](https://nf-co.re/docs/usage/configuration#max-resources) and [tuning workflow resources](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources) section of the nf-core website. - ```nextflow - process { - withName: PANGOLIN { - container = 'quay.io/biocontainers/pangolin:3.0.5--pyhdfd78af_0' - } - } - ``` +### Custom Containers - - For Singularity: +In some cases you may wish to change which container or conda environment a step of the pipeline uses for a particular tool. By default nf-core pipelines use containers and software from the [biocontainers](https://biocontainers.pro/) or [bioconda](https://bioconda.github.io/) projects. However in some cases the pipeline specified version maybe out of date. - ```nextflow - process { - withName: PANGOLIN { - container = 'https://depot.galaxyproject.org/singularity/pangolin:3.0.5--pyhdfd78af_0' - } - } - ``` +To use a different container from the default container or conda environment specified in a pipeline, please see the [updating tool versions](https://nf-co.re/docs/usage/configuration#updating-tool-versions) section of the nf-core website. - - For Conda: +### Custom Tool Arguments - ```nextflow - process { - withName: PANGOLIN { - conda = 'bioconda::pangolin=3.0.5' - } - } - ``` +A pipeline might not always support every possible argument or option of a particular tool used in pipeline. Fortunately, nf-core pipelines provide some freedom to users to insert additional parameters that the pipeline does not include by default. -> **NB:** If you wish to periodically update individual tool-specific results (e.g. Pangolin) generated by the pipeline then you must ensure to keep the `work/` directory otherwise the `-resume` ability of the pipeline will be compromised and it will restart from scratch. +To learn how to provide additional arguments to a particular tool of the pipeline, please see the [customising tool arguments](https://nf-co.re/docs/usage/configuration#customising-tool-arguments) section of the nf-core website. ### nf-core/configs diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 33cd4f6e..9b34804d 100755 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -2,6 +2,7 @@ // This file holds several functions used to perform JSON parameter validation, help and summary rendering for the nf-core pipeline template. // +import nextflow.Nextflow import org.everit.json.schema.Schema import org.everit.json.schema.loader.SchemaLoader import org.everit.json.schema.ValidationException @@ -83,6 +84,7 @@ class NfcoreSchema { 'stub-run', 'test', 'w', + 'with-apptainer', 'with-charliecloud', 'with-conda', 'with-dag', @@ -177,7 +179,7 @@ class NfcoreSchema { } if (has_error) { - System.exit(1) + Nextflow.error('Exiting!') } } diff --git a/lib/WorkflowMain.groovy b/lib/WorkflowMain.groovy index f0af3d7a..76b4668e 100755 --- a/lib/WorkflowMain.groovy +++ b/lib/WorkflowMain.groovy @@ -2,6 +2,8 @@ // This file holds several functions specific to the main.nf workflow in the nf-core/mhcquant pipeline // +import nextflow.Nextflow + class WorkflowMain { // @@ -21,7 +23,7 @@ class WorkflowMain { // // Generate help string // - public static String help(workflow, params, log) { + public static String help(workflow, params) { def command = "nextflow run ${workflow.manifest.name} --input samplesheet.csv --genome GRCh37 -profile docker" def help_string = '' help_string += NfcoreTemplate.logo(workflow, params.monochrome_logs) @@ -34,7 +36,7 @@ class WorkflowMain { // // Generate parameter summary log string // - public static String paramsSummaryLog(workflow, params, log) { + public static String paramsSummaryLog(workflow, params) { def summary_log = '' summary_log += NfcoreTemplate.logo(workflow, params.monochrome_logs) summary_log += NfcoreSchema.paramsSummaryLog(workflow, params) @@ -49,7 +51,7 @@ class WorkflowMain { public static void initialise(workflow, params, log) { // Print help to screen if required if (params.help) { - log.info help(workflow, params, log) + log.info help(workflow, params) System.exit(0) } @@ -61,7 +63,7 @@ class WorkflowMain { } // Print parameter summary log to screen - log.info paramsSummaryLog(workflow, params, log) + log.info paramsSummaryLog(workflow, params) // Validate workflow parameters via the JSON schema if (params.validate_params) { @@ -81,8 +83,7 @@ class WorkflowMain { // Check input has been provided if (!params.input) { - log.error "Please provide an input samplesheet to the pipeline e.g. '--input samplesheet.csv'" - System.exit(1) + Nextflow.error("Please provide an input samplesheet to the pipeline e.g. '--input samplesheet.csv'") } } // diff --git a/lib/WorkflowMhcquant.groovy b/lib/WorkflowMhcquant.groovy index becd5fdf..044727c5 100755 --- a/lib/WorkflowMhcquant.groovy +++ b/lib/WorkflowMhcquant.groovy @@ -2,6 +2,7 @@ // This file holds several functions specific to the workflow/mhcquant.nf in the nf-core/mhcquant pipeline // +import nextflow.Nextflow import groovy.text.SimpleTemplateEngine class WorkflowMhcquant { @@ -14,8 +15,7 @@ class WorkflowMhcquant { if (!params.fasta) { - log.error "Genome fasta file not specified with e.g. '--fasta genome.fa' or via a detectable config file." - System.exit(1) + Nextflow.error "Genome fasta file not specified with e.g. '--fasta genome.fa' or via a detectable config file." } } @@ -61,17 +61,19 @@ class WorkflowMhcquant { def description_html = engine.createTemplate(methods_text).make(meta) return description_html - }// + } + + // // Exit pipeline if incorrect --genome key provided // private static void genomeExistsError(params, log) { if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { - log.error "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + + def error_string = "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + " Genome '${params.genome}' not found in any config files provided to the pipeline.\n" + " Currently, the available genome keys are:\n" + " ${params.genomes.keySet().join(", ")}\n" + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" - System.exit(1) + Nextflow.error(error_string) } } } diff --git a/main.nf b/main.nf index 87467185..228e81a3 100644 --- a/main.nf +++ b/main.nf @@ -4,7 +4,6 @@ nf-core/mhcquant ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Github : https://github.com/nf-core/mhcquant - Website: https://nf-co.re/mhcquant Slack : https://nfcore.slack.com/channels/mhcquant ---------------------------------------------------------------------------------------- diff --git a/modules.json b/modules.json index dcb20463..76d88151 100644 --- a/modules.json +++ b/modules.json @@ -7,7 +7,7 @@ "nf-core": { "custom/dumpsoftwareversions": { "branch": "master", - "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c", + "git_sha": "76cc4938c1f6ea5c7d83fed1eeffc146787f9543", "installed_by": ["modules"] }, "fastqc": { @@ -17,7 +17,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "c8e35eb2055c099720a75538d1b8adb3fb5a464c", + "git_sha": "f2d63bd5b68925f98f572eed70993d205cc694b7", "installed_by": ["modules"] } } diff --git a/modules/local/samplesheet_check.nf b/modules/local/samplesheet_check.nf index 4681ca56..8b184498 100644 --- a/modules/local/samplesheet_check.nf +++ b/modules/local/samplesheet_check.nf @@ -5,7 +5,7 @@ process SAMPLESHEET_CHECK { conda "conda-forge::python=3.8.3" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/python:3.8.3' : - 'quay.io/biocontainers/python:3.8.3' }" + 'biocontainers/python:3.8.3' }" input: path samplesheet diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf index 3df21765..800a6099 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/main.nf +++ b/modules/nf-core/custom/dumpsoftwareversions/main.nf @@ -2,10 +2,10 @@ process CUSTOM_DUMPSOFTWAREVERSIONS { label 'process_single' // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container - conda "bioconda::multiqc=1.13" + conda "bioconda::multiqc=1.14" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.13--pyhdfd78af_0' : - 'quay.io/biocontainers/multiqc:1.13--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.14--pyhdfd78af_0' : + 'quay.io/biocontainers/multiqc:1.14--pyhdfd78af_0' }" input: path versions diff --git a/modules/nf-core/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/custom/dumpsoftwareversions/meta.yml index 60b546a0..c32657de 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/meta.yml +++ b/modules/nf-core/custom/dumpsoftwareversions/meta.yml @@ -1,7 +1,9 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json name: custom_dumpsoftwareversions description: Custom module used to dump software versions within the nf-core pipeline template keywords: - custom + - dump - version tools: - custom: diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 68f66bea..4b604749 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -1,10 +1,10 @@ process MULTIQC { label 'process_single' - conda "bioconda::multiqc=1.13" + conda "bioconda::multiqc=1.14" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.13--pyhdfd78af_0' : - 'quay.io/biocontainers/multiqc:1.13--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.14--pyhdfd78af_0' : + 'quay.io/biocontainers/multiqc:1.14--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index ebc29b27..f93b5ee5 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -1,3 +1,4 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json name: MultiQC description: Aggregate results from bioinformatics analyses across many samples into a single report keywords: @@ -37,7 +38,7 @@ output: description: MultiQC report file pattern: "multiqc_report.html" - data: - type: dir + type: directory description: MultiQC data dir pattern: "multiqc_data" - plots: diff --git a/nextflow.config b/nextflow.config index c449edea..7e142d3c 100644 --- a/nextflow.config +++ b/nextflow.config @@ -78,7 +78,11 @@ try { profiles { - debug { process.beforeScript = 'echo $HOSTNAME' } + debug { + dumpHashes = true + process.beforeScript = 'echo $HOSTNAME' + cleanup = false + } conda { conda.enabled = true docker.enabled = false @@ -86,6 +90,7 @@ profiles { podman.enabled = false shifter.enabled = false charliecloud.enabled = false + apptainer.enabled = false } mamba { conda.enabled = true @@ -95,14 +100,18 @@ profiles { podman.enabled = false shifter.enabled = false charliecloud.enabled = false + apptainer.enabled = false } docker { docker.enabled = true + docker.registry = 'quay.io' docker.userEmulation = true + conda.enabled = false singularity.enabled = false podman.enabled = false shifter.enabled = false charliecloud.enabled = false + apptainer.enabled = false } arm { docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' @@ -110,31 +119,49 @@ profiles { singularity { singularity.enabled = true singularity.autoMounts = true + conda.enabled = false docker.enabled = false podman.enabled = false shifter.enabled = false charliecloud.enabled = false + apptainer.enabled = false } podman { podman.enabled = true + podman.registry = 'quay.io' + conda.enabled = false docker.enabled = false singularity.enabled = false shifter.enabled = false charliecloud.enabled = false + apptainer.enabled = false } shifter { shifter.enabled = true + conda.enabled = false docker.enabled = false singularity.enabled = false podman.enabled = false charliecloud.enabled = false + apptainer.enabled = false } charliecloud { charliecloud.enabled = true + conda.enabled = false docker.enabled = false singularity.enabled = false podman.enabled = false shifter.enabled = false + apptainer.enabled = false + } + apptainer { + apptainer.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false } gitpod { executor.name = 'local' @@ -193,7 +220,7 @@ manifest { description = """Identify and quantify peptides from mass spectrometry raw data""" mainScript = 'main.nf' nextflowVersion = '!>=22.10.1' - version = '2.3.2dev' + version = '2.4.1dev' doi = '' } diff --git a/tower.yml b/tower.yml new file mode 100644 index 00000000..787aedfe --- /dev/null +++ b/tower.yml @@ -0,0 +1,5 @@ +reports: + multiqc_report.html: + display: "MultiQC HTML report" + samplesheet.csv: + display: "Auto-created samplesheet with collated metadata and FASTQ paths" From e586c4075bca0bff3355c48a4c85526946bdff51 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 15 May 2023 13:04:17 +0000 Subject: [PATCH 002/126] resolve more conflicts --- .github/workflows/awsfulltest.yml | 4 ---- CHANGELOG.md | 1 + README.md | 24 ++++++++++++++---------- 3 files changed, 15 insertions(+), 14 deletions(-) diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index cfc7ceb2..be94bacc 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,14 +14,10 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower -<<<<<<< HEAD uses: seqeralabs/action-tower-launch@v1 # TODO nf-core: You can customise AWS full pipeline tests as required # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters -======= - uses: nf-core/tower-action@v3 ->>>>>>> dev with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} diff --git a/CHANGELOG.md b/CHANGELOG.md index 59370735..93176eed 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,6 +4,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). ## v2.4.1dev - [date] + ## v2.4.1 nfcore/mhcquant "Young Shark" (patch) - 2023/04/04 ### `Added` diff --git a/README.md b/README.md index 64007573..98ddc9a2 100644 --- a/README.md +++ b/README.md @@ -59,6 +59,7 @@ nextflow run nf-core/mhcquant \ ``` <<<<<<< HEAD + > **Warning:** > Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those > provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; @@ -67,16 +68,18 @@ nextflow run nf-core/mhcquant \ For more details, please refer to the [usage documentation](https://nf-co.re/mhcquant/usage) and the [parameter documentation](https://nf-co.re/mhcquant/parameters). ## Pipeline output + ======= - ```bash - nextflow run nf-core/mhcquant -profile test, \ - --input 'samples.tsv' \ - --fasta 'SWISSPROT_2020.fasta' \ - --allele_sheet 'alleles.tsv' \ - --predict_class_1 \ - --refine_fdr_on_predicted_subset \ - --outdir ./results - ``` + +```bash +nextflow run nf-core/mhcquant -profile test, \ + --input 'samples.tsv' \ + --fasta 'SWISSPROT_2020.fasta' \ + --allele_sheet 'alleles.tsv' \ + --predict_class_1 \ + --refine_fdr_on_predicted_subset \ + --outdir ./results +``` ## Pipeline summary @@ -137,7 +140,8 @@ Additional functionality contained by the pipeline currently includes: - Retention Times Predictor Found Peptides and neoepitopes (`RTPredict`) ## Documentation ->>>>>>> dev + +> > > > > > > dev To see the the results of a test run with a full size dataset refer to the [results](https://nf-co.re/mhcquant/results) tab on the nf-core website pipeline page. For more details about the output files and reports, please refer to the From d7a1ccbd229a47f2c2a325030bc116f76df5909d Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 15 May 2023 13:30:26 +0000 Subject: [PATCH 003/126] fix linting --- README.md | 9 ++------- lib/WorkflowMhcquant.groovy | 3 --- 2 files changed, 2 insertions(+), 10 deletions(-) diff --git a/README.md b/README.md index 98ddc9a2..0fcaafd8 100644 --- a/README.md +++ b/README.md @@ -58,8 +58,6 @@ nextflow run nf-core/mhcquant \ --outdir ``` -<<<<<<< HEAD - > **Warning:** > Please provide pipeline parameters via the CLI or Nextflow `-params-file` option. Custom config files including those > provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; @@ -75,9 +73,6 @@ For more details, please refer to the [usage documentation](https://nf-co.re/mhc nextflow run nf-core/mhcquant -profile test, \ --input 'samples.tsv' \ --fasta 'SWISSPROT_2020.fasta' \ - --allele_sheet 'alleles.tsv' \ - --predict_class_1 \ - --refine_fdr_on_predicted_subset \ --outdir ./results ``` @@ -157,7 +152,7 @@ For more details about the output files and reports, please refer to the ## Credits -nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) from [Clinical Collaboration Unit Translational Immunology](https://www.medizin.uni-tuebingen.de/en-de/das-klinikum/einrichtungen/kliniken/medizinische-klinik/kke-translationale-immunologie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. +nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) and [Jonas Scheid](https://github.com/jonasscheid) from [Peptide-based Immunotherapy](https://www.medizin.uni-tuebingen.de/en-de/peptid-basierte-immuntherapie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. Helpful contributors: @@ -172,7 +167,7 @@ Helpful contributors: - [Christian Fufezan](https://github.com/fu) - [Sven Fillinger](https://github.com/sven1103) - [Kevin Menden](https://github.com/KevinMenden) -- [Jonas Scheid](https://github.com/jonasscheid) +- [Steffen Lemke](https://github.com/steffenlem) ## Contributions and Support diff --git a/lib/WorkflowMhcquant.groovy b/lib/WorkflowMhcquant.groovy index fa259e7f..831d7ef6 100644 --- a/lib/WorkflowMhcquant.groovy +++ b/lib/WorkflowMhcquant.groovy @@ -154,7 +154,6 @@ class WorkflowMhcquant { def description_html = engine.createTemplate(methods_text).make(meta) return description_html -<<<<<<< HEAD } // @@ -169,7 +168,5 @@ class WorkflowMhcquant { "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" Nextflow.error(error_string) } -======= ->>>>>>> dev } } From c78ad22845cb1659e0f3f9f8b17e88643adc0091 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 19 May 2023 11:58:56 +0000 Subject: [PATCH 004/126] update openms version, rename parser --- modules/local/generate_proteins_from_vcf.nf | 2 +- modules/local/mhcflurry_predictneoepitopesclass1.nf | 2 +- modules/local/mhcflurry_predictpeptidesclass1.nf | 2 +- modules/local/mhcflurry_predictpsms.nf | 2 +- modules/local/mhcnuggets_neoepitopesclass2post.nf | 2 +- modules/local/mhcnuggets_neoepitopesclass2pre.nf | 2 +- modules/local/mhcnuggets_peptidesclass2post.nf | 2 +- modules/local/mhcnuggets_peptidesclass2pre.nf | 2 +- modules/local/mhcnuggets_predictneoepitopesclass2.nf | 2 +- modules/local/mhcnuggets_predictpeptidesclass2.nf | 2 +- modules/local/openms_cometadapter.nf | 4 ++-- modules/local/openms_decoydatabase.nf | 4 ++-- modules/local/openms_falsediscoveryrate.nf | 4 ++-- modules/local/openms_featurefinderidentification.nf | 4 ++-- modules/local/openms_featurelinkerunlabeledkd.nf | 4 ++-- modules/local/openms_idconflictresolver.nf | 4 ++-- modules/local/openms_idfilter.nf | 4 ++-- modules/local/openms_idmerger.nf | 4 ++-- modules/local/openms_mapaligneridentification.nf | 4 ++-- modules/local/openms_maprttransformer.nf | 4 ++-- modules/local/openms_mztabexporter.nf | 4 ++-- modules/local/openms_peakpickerhires.nf | 4 ++-- modules/local/openms_peptideindexer.nf | 4 ++-- modules/local/openms_percolatoradapter.nf | 4 ++-- modules/local/openms_psmfeatureextractor.nf | 4 ++-- modules/local/openms_rtmodel.nf | 4 ++-- modules/local/openms_rtpredict.nf | 4 ++-- modules/local/openms_textexporter.nf | 4 ++-- modules/local/predict_possible_neoepitopes.nf | 2 +- modules/local/pyopenms_ionannotator.nf | 2 +- modules/local/resolve_found_neoepitopes.nf | 2 +- ...enms_thermorawfileparser.nf => thermorawfileparser.nf} | 6 +++--- workflows/mhcquant.nf | 8 ++++---- 33 files changed, 56 insertions(+), 56 deletions(-) rename modules/local/{openms_thermorawfileparser.nf => thermorawfileparser.nf} (88%) diff --git a/modules/local/generate_proteins_from_vcf.nf b/modules/local/generate_proteins_from_vcf.nf index dc04f818..09c6db8a 100644 --- a/modules/local/generate_proteins_from_vcf.nf +++ b/modules/local/generate_proteins_from_vcf.nf @@ -5,7 +5,7 @@ process GENERATE_PROTEINS_FROM_VCF { conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'quay.io/biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" + 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" input: tuple val(meta), path(fasta), path(vcf) diff --git a/modules/local/mhcflurry_predictneoepitopesclass1.nf b/modules/local/mhcflurry_predictneoepitopesclass1.nf index 071b0bba..003bf043 100644 --- a/modules/local/mhcflurry_predictneoepitopesclass1.nf +++ b/modules/local/mhcflurry_predictneoepitopesclass1.nf @@ -5,7 +5,7 @@ process MHCFLURRY_PREDICTNEOEPITOPESCLASS1 { conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'quay.io/biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" + 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" input: tuple val(meta), val(allotypes), path(neoepitopes) diff --git a/modules/local/mhcflurry_predictpeptidesclass1.nf b/modules/local/mhcflurry_predictpeptidesclass1.nf index efd670cf..b7a0a42e 100644 --- a/modules/local/mhcflurry_predictpeptidesclass1.nf +++ b/modules/local/mhcflurry_predictpeptidesclass1.nf @@ -5,7 +5,7 @@ process MHCFLURRY_PREDICTPEPTIDESCLASS1 { conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'quay.io/biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" + 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" input: tuple val(meta), path(mztab), val(alleles) diff --git a/modules/local/mhcflurry_predictpsms.nf b/modules/local/mhcflurry_predictpsms.nf index b66d2889..22c5be03 100644 --- a/modules/local/mhcflurry_predictpsms.nf +++ b/modules/local/mhcflurry_predictpsms.nf @@ -5,7 +5,7 @@ process MHCFLURRY_PREDICTPSMS { conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'quay.io/biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" + 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" input: tuple val(meta), path(perc_mztab), path(psm_mztab), val(allotypes) diff --git a/modules/local/mhcnuggets_neoepitopesclass2post.nf b/modules/local/mhcnuggets_neoepitopesclass2post.nf index a97f6a2c..f97bf3e3 100644 --- a/modules/local/mhcnuggets_neoepitopesclass2post.nf +++ b/modules/local/mhcnuggets_neoepitopesclass2post.nf @@ -5,7 +5,7 @@ process MHCNUGGETS_NEOEPITOPESCLASS2POST { conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : - 'quay.io/biocontainers/mhcnuggets:2.3.2--py_0' }" + 'biocontainers/mhcnuggets:2.3.2--py_0' }" input: tuple val(meta), path(neoepitopes), path(predicted) diff --git a/modules/local/mhcnuggets_neoepitopesclass2pre.nf b/modules/local/mhcnuggets_neoepitopesclass2pre.nf index 8d03799a..f459be9a 100644 --- a/modules/local/mhcnuggets_neoepitopesclass2pre.nf +++ b/modules/local/mhcnuggets_neoepitopesclass2pre.nf @@ -5,7 +5,7 @@ process MHCNUGGETS_NEOEPITOPESCLASS2PRE { conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : - 'quay.io/biocontainers/mhcnuggets:2.3.2--py_0' }" + 'biocontainers/mhcnuggets:2.3.2--py_0' }" input: tuple val(meta), path(neoepitopes) diff --git a/modules/local/mhcnuggets_peptidesclass2post.nf b/modules/local/mhcnuggets_peptidesclass2post.nf index f35c7698..2a6e7323 100644 --- a/modules/local/mhcnuggets_peptidesclass2post.nf +++ b/modules/local/mhcnuggets_peptidesclass2post.nf @@ -5,7 +5,7 @@ process MHCNUGGETS_PEPTIDESCLASS2POST { conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : - 'quay.io/biocontainers/mhcnuggets:2.3.2--py_0' }" + 'biocontainers/mhcnuggets:2.3.2--py_0' }" input: tuple val(meta), path(peptides), path(peptide_to_geneID) diff --git a/modules/local/mhcnuggets_peptidesclass2pre.nf b/modules/local/mhcnuggets_peptidesclass2pre.nf index 56906804..01a4d561 100644 --- a/modules/local/mhcnuggets_peptidesclass2pre.nf +++ b/modules/local/mhcnuggets_peptidesclass2pre.nf @@ -5,7 +5,7 @@ process MHCNUGGETS_PEPTIDESCLASS2PRE { conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : - 'quay.io/biocontainers/mhcnuggets:2.3.2--py_0' }" + 'biocontainers/mhcnuggets:2.3.2--py_0' }" input: tuple val(meta), path(mztab) diff --git a/modules/local/mhcnuggets_predictneoepitopesclass2.nf b/modules/local/mhcnuggets_predictneoepitopesclass2.nf index 7f586643..1a6f5b3a 100644 --- a/modules/local/mhcnuggets_predictneoepitopesclass2.nf +++ b/modules/local/mhcnuggets_predictneoepitopesclass2.nf @@ -5,7 +5,7 @@ process MHCNUGGETS_PREDICTNEOEPITOPESCLASS2 { conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'quay.io/biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" + 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" input: tuple val(meta), path(neoepitopes), val(alleles) diff --git a/modules/local/mhcnuggets_predictpeptidesclass2.nf b/modules/local/mhcnuggets_predictpeptidesclass2.nf index 5fb5fc5f..4564e2b0 100644 --- a/modules/local/mhcnuggets_predictpeptidesclass2.nf +++ b/modules/local/mhcnuggets_predictpeptidesclass2.nf @@ -5,7 +5,7 @@ process MHCNUGGETS_PREDICTPEPTIDESCLASS2 { conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'quay.io/biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" + 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" input: tuple val(meta), path(peptides), val(alleles) diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index e74dcb0f..1d440db0 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -4,8 +4,8 @@ process OPENMS_COMETADAPTER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.8.0--h9ee0642_2' : - 'quay.io/biocontainers/openms-thirdparty:2.8.0--h9ee0642_2' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : + 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" input: tuple val(meta), path(mzml), path(fasta) diff --git a/modules/local/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf index 6811e71d..bc417ec1 100644 --- a/modules/local/openms_decoydatabase.nf +++ b/modules/local/openms_decoydatabase.nf @@ -4,8 +4,8 @@ process OPENMS_DECOYDATABASE { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(fasta) diff --git a/modules/local/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf index 84957efd..bdefb4ac 100644 --- a/modules/local/openms_falsediscoveryrate.nf +++ b/modules/local/openms_falsediscoveryrate.nf @@ -4,8 +4,8 @@ process OPENMS_FALSEDISCOVERYRATE { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(idxml) diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index df4c7472..54cdc199 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -4,8 +4,8 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(id_quant_int), path(mzml), path(id_quant) diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index 15cb724a..2ed5216e 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -4,8 +4,8 @@ process OPENMS_FEATURELINKERUNLABELEDKD { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.8.0--h9ee0642_2' : - 'quay.io/biocontainers/openms-thirdparty:2.8.0--h9ee0642_2' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : + 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" input: tuple val(meta), path(features) diff --git a/modules/local/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf index 35fb067d..5b96eaeb 100644 --- a/modules/local/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -4,8 +4,8 @@ process OPENMS_IDCONFLICTRESOLVER { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(consensus) diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index 34af2352..f86165fe 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -4,8 +4,8 @@ process OPENMS_IDFILTER { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(idxml), file(peptide_filter) diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf index dc2ebf22..7b6be938 100644 --- a/modules/local/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -4,8 +4,8 @@ process OPENMS_IDMERGER { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(aligned) diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index b8929028..c0c8795b 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -4,8 +4,8 @@ process OPENMS_MAPALIGNERIDENTIFICATION { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(idxml) diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index 459e293c..d285dfa9 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -4,8 +4,8 @@ process OPENMS_MAPRTTRANSFORMER { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(alignment_file), path(trafoxml) diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index f45262bd..09fa71ae 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -4,8 +4,8 @@ process OPENMS_MZTABEXPORTER { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(mztab) diff --git a/modules/local/openms_peakpickerhires.nf b/modules/local/openms_peakpickerhires.nf index a788149a..0a7e2e9b 100644 --- a/modules/local/openms_peakpickerhires.nf +++ b/modules/local/openms_peakpickerhires.nf @@ -4,8 +4,8 @@ process OPENMS_PEAKPICKERHIRES { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(mzml) diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index 2cd44915..98655df4 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -4,8 +4,8 @@ process OPENMS_PEPTIDEINDEXER { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(idxml), path(fasta) diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index b477832e..90068d11 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -4,8 +4,8 @@ process OPENMS_PERCOLATORADAPTER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.8.0--h9ee0642_2' : - 'quay.io/biocontainers/openms-thirdparty:2.8.0--h9ee0642_2' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : + 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" input: tuple val(meta), path(psm) diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index 052d76bc..b2f1680b 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -4,8 +4,8 @@ process OPENMS_PSMFEATUREEXTRACTOR { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(merged) diff --git a/modules/local/openms_rtmodel.nf b/modules/local/openms_rtmodel.nf index dc224e7f..4105da5d 100644 --- a/modules/local/openms_rtmodel.nf +++ b/modules/local/openms_rtmodel.nf @@ -4,8 +4,8 @@ process OPENMS_RTMODEL { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(rt_training) diff --git a/modules/local/openms_rtpredict.nf b/modules/local/openms_rtpredict.nf index 9e174670..186b01ea 100644 --- a/modules/local/openms_rtpredict.nf +++ b/modules/local/openms_rtpredict.nf @@ -4,8 +4,8 @@ process OPENMS_RTPREDICT { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.8.0--h9ee0642_2' : - 'quay.io/biocontainers/openms-thirdparty:2.8.0--h9ee0642_2' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : + 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" input: tuple val(meta), path(idxml), path(rt_model), path(rt_params), path(trainset) diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index c63d1977..de850614 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -4,8 +4,8 @@ process OPENMS_TEXTEXPORTER { conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.8.0--h7ca0330_2' : - 'quay.io/biocontainers/openms:2.8.0--h7ca0330_2' }" + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'quay.io/biocontainers/openms:2.9.1--h135471a_1' }" input: tuple val(meta), path(consensus_resolved) diff --git a/modules/local/predict_possible_neoepitopes.nf b/modules/local/predict_possible_neoepitopes.nf index 48b21cd3..614613b9 100644 --- a/modules/local/predict_possible_neoepitopes.nf +++ b/modules/local/predict_possible_neoepitopes.nf @@ -5,7 +5,7 @@ process PREDICT_POSSIBLE_NEOEPITOPES { conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'quay.io/biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" + 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" input: tuple val(meta), val(alleles), path(vcf) diff --git a/modules/local/pyopenms_ionannotator.nf b/modules/local/pyopenms_ionannotator.nf index 1972e91c..7115d102 100644 --- a/modules/local/pyopenms_ionannotator.nf +++ b/modules/local/pyopenms_ionannotator.nf @@ -5,7 +5,7 @@ process PYOPENMS_IONANNOTATOR { conda (params.enable_conda ? "bioconda::pyopenms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/pyopenms:2.8.0--py310h3dc0cdb_1' : - 'quay.io/biocontainers/pyopenms:2.8.0--py310h3dc0cdb_1' }" + 'biocontainers/pyopenms:2.8.0--py310h3dc0cdb_1' }" input: tuple val(sample), path(mzml), path(fdr_filtered_idxml) diff --git a/modules/local/resolve_found_neoepitopes.nf b/modules/local/resolve_found_neoepitopes.nf index 647552d5..31fc64c8 100644 --- a/modules/local/resolve_found_neoepitopes.nf +++ b/modules/local/resolve_found_neoepitopes.nf @@ -5,7 +5,7 @@ process RESOLVE_FOUND_NEOEPITOPES { conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'quay.io/biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" + 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" input: tuple val(meta), path(mztab), path(neoepitopes) diff --git a/modules/local/openms_thermorawfileparser.nf b/modules/local/thermorawfileparser.nf similarity index 88% rename from modules/local/openms_thermorawfileparser.nf rename to modules/local/thermorawfileparser.nf index 65c1e7eb..10ce4cbd 100644 --- a/modules/local/openms_thermorawfileparser.nf +++ b/modules/local/thermorawfileparser.nf @@ -1,11 +1,11 @@ -process OPENMS_THERMORAWFILEPARSER { +process THERMORAWFILEPARSER { tag "$meta.id" label 'process_medium' conda (params.enable_conda ? "bioconda::thermorawfileparser=1.4.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/thermorawfileparser:1.4.0--ha8f3691_0' : - 'quay.io/biocontainers/thermorawfileparser:1.4.0--ha8f3691_0' }" + 'https://depot.galaxyproject.org/singularity/thermorawfileparser:1.4.2--ha8f3691_0' : + 'biocontainers/thermorawfileparser:1.4.2--ha8f3691_0' }" input: tuple val(meta), path(rawfile) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index a32e0063..04053a98 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -59,7 +59,7 @@ ch_multiqc_custom_methods_description = params.multiqc_methods_description ? fil // MODULE: Loaded from modules/local/ // include { OPENMS_DECOYDATABASE } from '../modules/local/openms_decoydatabase' -include { OPENMS_THERMORAWFILEPARSER } from '../modules/local/openms_thermorawfileparser' +include { THERMORAWFILEPARSER } from '../modules/local/thermorawfileparser' include { OPENMS_PEAKPICKERHIRES } from '../modules/local/openms_peakpickerhires' include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' @@ -165,10 +165,10 @@ workflow MHCQUANT { } // Raw file conversion - OPENMS_THERMORAWFILEPARSER(ms_files.raw) - ch_versions = ch_versions.mix(OPENMS_THERMORAWFILEPARSER.out.versions.ifEmpty(null)) + THERMORAWFILEPARSER(ms_files.raw) + ch_versions = ch_versions.mix(THERMORAWFILEPARSER.out.versions.ifEmpty(null)) // Define the ch_ms_files channels to combine the mzml files - ch_ms_files = OPENMS_THERMORAWFILEPARSER.out.mzml.mix(ms_files.mzml.map{ it -> [it[0], it[1][0]] }) + ch_ms_files = THERMORAWFILEPARSER.out.mzml.mix(ms_files.mzml.map{ it -> [it[0], it[1][0]] }) if (params.run_centroidisation) { // Optional: Run Peak Picking as Preprocessing From e558b0e6d1e6e1a5949f5ae76e280a8e55f64920 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 26 May 2023 11:00:52 +0000 Subject: [PATCH 005/126] add skip_quantification to small test datase --- conf/test.config | 3 +++ 1 file changed, 3 insertions(+) diff --git a/conf/test.config b/conf/test.config index b3f4b221..44196d45 100644 --- a/conf/test.config +++ b/conf/test.config @@ -23,4 +23,7 @@ params { fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/UP000005640_9606.fasta' input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/HepG2_sample_sheet.tsv' allele_sheet = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/HepG2_allele_sheet.tsv' + + // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) + skip_quantification = true } From 4889f376ccefbcfc80b4b4e7972ab40f56057ca9 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 26 May 2023 11:26:23 +0000 Subject: [PATCH 006/126] adjust changelog --- CHANGELOG.md | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 93176eed..83d8cbba 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -5,6 +5,19 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ## v2.4.1dev - [date] +### `Added` + +### `Fixed` + +- [#266](https://github.com/nf-core/mhcquant/pull/266) New OpenMS version 2.9.1 fixes duplicated ID bug [#250](https://github.com/nf-core/mhcquant/issues/250) + +### `Dependencies` + +- [#266](https://github.com/nf-core/mhcquant/pull/266) Switched from OpenMS version 2.8.0 to newest version 2.9.1 [#265](https://github.com/nf-core/mhcquant/issues/265) +- [#266](https://github.com/nf-core/mhcquant/pull/266) Bumped ThermoRawFileParser version from 1.4.0 to 1.4.2 + +### `Deprecated` + ## v2.4.1 nfcore/mhcquant "Young Shark" (patch) - 2023/04/04 ### `Added` From 60b5456abb1ec6932d99cd060c19f79877ccf514 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 30 May 2023 13:31:27 +0000 Subject: [PATCH 007/126] Add bruker converter tdf2mzml --- CHANGELOG.md | 4 +++- bin/check_samplesheet.py | 1 + docs/usage.md | 4 ++-- modules/local/tdf2mzml.nf | 27 +++++++++++++++++++++++++++ nextflow.config | 2 +- workflows/mhcquant.nf | 8 ++++++++ 6 files changed, 42 insertions(+), 4 deletions(-) create mode 100644 modules/local/tdf2mzml.nf diff --git a/CHANGELOG.md b/CHANGELOG.md index 83d8cbba..0fb91b64 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,10 +3,12 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v2.4.1dev - [date] +## v2.4.2dev - [date] ### `Added` +- Support for brukers tdf format by adding tdf2mzml converter [#263](https://github.com/nf-core/mhcquant/issues/263) + ### `Fixed` - [#266](https://github.com/nf-core/mhcquant/pull/266) New OpenMS version 2.9.1 fixes duplicated ID bug [#250](https://github.com/nf-core/mhcquant/issues/250) diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index 9eb1a4d5..7ea843ec 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -28,6 +28,7 @@ class RowChecker: VALID_FORMATS = ( ".raw", ".mzML", + ".d" ) def __init__( diff --git a/docs/usage.md b/docs/usage.md index 59f684da..63d35a9f 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -27,7 +27,7 @@ ID Sample Condition ReplicateFileName ### Full samplesheet -The pipeline will auto-detect whether a sample is either a mzML or raw files using the information provided in the samplesheet. The samplesheet can have as many columns as you desire, however, there is a strict requirement for the first 4 columns to match those defined in the table below. +The pipeline will auto-detect whether a sample is either in mzML, raw or Bruker's tdf file format using the information provided in the samplesheet. The samplesheet can have as many columns as you desire, however, there is a strict requirement for the first 4 columns to match those defined in the table below. A final samplesheet file consisting of both single- and paired-end data may look something like the one below. @@ -53,7 +53,7 @@ ID Sample Condition ReplicateFileName | `ID` | An incrementing value which acts as a unique number for the given sample | | `Sample` | Custom sample name. This entry will be identical for multiple MS runs from the same sample. Spaces in sample names are automatically converted to underscores (`_`). | | `Condition` | Additional information of the sample can be defined here. | -| `ReplicateFileName` | Full path to the MS outcome file. These files have the extentions ".raw" or ".mzML" | +| `ReplicateFileName` | Full path to the MS outcome file. These files have the extentions ".raw", ".mzML" or ".d" | An [example samplesheet](../assets/samplesheet.tsv) has been provided with the pipeline. diff --git a/modules/local/tdf2mzml.nf b/modules/local/tdf2mzml.nf new file mode 100644 index 00000000..73c6cc18 --- /dev/null +++ b/modules/local/tdf2mzml.nf @@ -0,0 +1,27 @@ +process TDF2MZML { + tag "$meta.id" + label 'process_single' + + container "docker.io/mfreitas/tdf2mzml" + + input: + tuple val(meta), path(tdf) + + output: + tuple val(meta), path("*.mzML"), emit: mzml + path "versions.yml" , emit: versions + + script: + def prefix = task.ext.prefix ?: "${tdf.simpleName}" + + """ + tdf2mzml.py -i $tdf -o ${prefix}.mzML + + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + python: \$(python3 --version | cut -d ' ' -f2) + tdf2mzml: \$(echo 0.3.0) + END_VERSIONS + """ +} diff --git a/nextflow.config b/nextflow.config index ec4c4181..d39c10ed 100644 --- a/nextflow.config +++ b/nextflow.config @@ -34,7 +34,7 @@ params { fdr_level = 'peptide_level_fdrs' fixed_mods = ' ' fragment_bin_offset = 0.0 - fragment_mass_tolerance = 0.02 + fragment_mass_tolerance = 0.01 instrument = 'high_res' klammer = false max_rt_alignment_shift = 300 diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 04053a98..9106ed95 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -60,6 +60,7 @@ ch_multiqc_custom_methods_description = params.multiqc_methods_description ? fil // include { OPENMS_DECOYDATABASE } from '../modules/local/openms_decoydatabase' include { THERMORAWFILEPARSER } from '../modules/local/thermorawfileparser' +include { TDF2MZML } from '../modules/local/tdf2mzml' include { OPENMS_PEAKPICKERHIRES } from '../modules/local/openms_peakpickerhires' include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' @@ -131,6 +132,8 @@ workflow MHCQUANT { return [ meta, filename ] mzml : meta.ext == 'mzml' return [ meta, filename ] + tdf : meta.ext == 'd' + return [ meta, filename ] other : true } .set { ms_files } @@ -170,6 +173,11 @@ workflow MHCQUANT { // Define the ch_ms_files channels to combine the mzml files ch_ms_files = THERMORAWFILEPARSER.out.mzml.mix(ms_files.mzml.map{ it -> [it[0], it[1][0]] }) + // timsTOF data conversion + TDF2MZML(ms_files.tdf) + ch_ms_files = TDF2MZML.out.mzml.mix(ms_files.mzml.map{ it -> [it[0], it[1][0]] }) + ch_versions = ch_versions.mix(TDF2MZML.out.versions.ifEmpty(null)) + if (params.run_centroidisation) { // Optional: Run Peak Picking as Preprocessing OPENMS_PEAKPICKERHIRES(ch_ms_files) From aa687e24dfe9c28f1134d90d305fa56b57da534c Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 30 May 2023 13:44:14 +0000 Subject: [PATCH 008/126] fix linting --- bin/check_samplesheet.py | 6 +----- docs/usage.md | 2 +- 2 files changed, 2 insertions(+), 6 deletions(-) diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index 7ea843ec..4fe2eb65 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -25,11 +25,7 @@ class RowChecker: """ - VALID_FORMATS = ( - ".raw", - ".mzML", - ".d" - ) + VALID_FORMATS = (".raw", ".mzML", ".d") def __init__( self, id_col="ID", sample_col="Sample", condition_col="Condition", filename_col="ReplicateFileName", **kwargs diff --git a/docs/usage.md b/docs/usage.md index 63d35a9f..b08bc7ea 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -53,7 +53,7 @@ ID Sample Condition ReplicateFileName | `ID` | An incrementing value which acts as a unique number for the given sample | | `Sample` | Custom sample name. This entry will be identical for multiple MS runs from the same sample. Spaces in sample names are automatically converted to underscores (`_`). | | `Condition` | Additional information of the sample can be defined here. | -| `ReplicateFileName` | Full path to the MS outcome file. These files have the extentions ".raw", ".mzML" or ".d" | +| `ReplicateFileName` | Full path to the MS outcome file. These files have the extentions ".raw", ".mzML" or ".d" | An [example samplesheet](../assets/samplesheet.tsv) has been provided with the pipeline. From 69d587548b01f4d21f73b216f6ca913f268323d1 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 2 Jun 2023 19:29:33 +0000 Subject: [PATCH 009/126] fix rawfileparser output bug --- modules/local/thermorawfileparser.nf | 5 +++-- workflows/mhcquant.nf | 3 +-- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/modules/local/thermorawfileparser.nf b/modules/local/thermorawfileparser.nf index 10ce4cbd..f5b978aa 100644 --- a/modules/local/thermorawfileparser.nf +++ b/modules/local/thermorawfileparser.nf @@ -2,7 +2,7 @@ process THERMORAWFILEPARSER { tag "$meta.id" label 'process_medium' - conda (params.enable_conda ? "bioconda::thermorawfileparser=1.4.0" : null) + conda (params.enable_conda ? "bioconda::thermorawfileparser=1.4.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/thermorawfileparser:1.4.2--ha8f3691_0' : 'biocontainers/thermorawfileparser:1.4.2--ha8f3691_0' }" @@ -25,7 +25,8 @@ process THERMORAWFILEPARSER { ThermoRawFileParser.sh \\ -i $rawfile \\ -f 2 \\ - -b ${prefix}.mzML + -o . + cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 9106ed95..5c106c2f 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -170,13 +170,12 @@ workflow MHCQUANT { // Raw file conversion THERMORAWFILEPARSER(ms_files.raw) ch_versions = ch_versions.mix(THERMORAWFILEPARSER.out.versions.ifEmpty(null)) - // Define the ch_ms_files channels to combine the mzml files ch_ms_files = THERMORAWFILEPARSER.out.mzml.mix(ms_files.mzml.map{ it -> [it[0], it[1][0]] }) // timsTOF data conversion TDF2MZML(ms_files.tdf) - ch_ms_files = TDF2MZML.out.mzml.mix(ms_files.mzml.map{ it -> [it[0], it[1][0]] }) ch_versions = ch_versions.mix(TDF2MZML.out.versions.ifEmpty(null)) + ch_ms_files = TDF2MZML.out.mzml.mix(ms_files.mzml.map{ it -> [it[0], it[1][0]] }) if (params.run_centroidisation) { // Optional: Run Peak Picking as Preprocessing From 97dd090fb84303019877c9aedd5c566a84794682 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Tue, 20 Jun 2023 17:08:49 +0200 Subject: [PATCH 010/126] Added DeepLC script --- bin/deeplc_cli.py | 337 ++++++++++++++++++++++++++++++++++++++++ conf/modules.config | 20 +++ modules/local/deeplc.nf | 39 +++++ nextflow.config | 8 + workflows/mhcquant.nf | 8 +- 5 files changed, 411 insertions(+), 1 deletion(-) create mode 100755 bin/deeplc_cli.py create mode 100644 modules/local/deeplc.nf diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py new file mode 100755 index 00000000..cc3dc247 --- /dev/null +++ b/bin/deeplc_cli.py @@ -0,0 +1,337 @@ +import click +import logging +import math +import os +import pandas as pd +import sys +import tensorflow as tf +from deeplc import DeepLC +from pyopenms import IdXMLFile +from sklearn.preprocessing import MinMaxScaler + +os.environ['TF_CPP_MIN_LOG_LEVEL'] = '3' # Set TensorFlow logging level to suppress warnings +tf.get_logger().setLevel(logging.ERROR) # Filter out specific warnings + +# initate logger +console = logging.StreamHandler() +formatter = logging.Formatter('%(asctime)s - %(name)s - %(levelname)s - %(message)s') +console.setFormatter(formatter) +LOG = logging.getLogger("DeepLC prediction") +LOG.addHandler(console) +LOG.setLevel(logging.INFO) + + +def parse_idxml(path: str) -> tuple[list, list]: + """ + Parse idXML file and return PeptideIdentification and ProteinIdentification objects. + + :param path: path to idXML file + :type path: str + :return: ProteinIdentification and PeptideIdentification objects + :rtype: (list, list) + """ + protein_ids = [] + peptide_ids = [] + IdXMLFile().load(path, protein_ids, peptide_ids) + + return protein_ids, peptide_ids + + +def generate_deeplc_input(peptide_ids: list) -> pd.DataFrame: + """ + Generate input for DeepLC from PeptideIdentification objects. + + :param peptide_ids: list of PeptideIdentification objects + :type peptide_ids: list + :return: Pandas DataFrame containing the input for DeepLC + :rtype: pd.DataFrame + + """ + data = [] + for peptide_id in peptide_ids: + tr = peptide_id.getRT() + for hit in peptide_id.getHits(): + sequence = hit.getSequence() + unmodified_sequence = sequence.toUnmodifiedString() + x_corr = hit.getMetaValue("MS:1002252") + target_decoy = hit.getMetaValue("target_decoy") + + # get all modificaitons + hit_mods = [] + for pos in range(0, sequence.size()): + residue = sequence.getResidue(pos) + if residue.isModified(): + hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) + if hit_mods == []: + modifications = "" + else: + modifications = "|".join(hit_mods) + + data.append([unmodified_sequence, modifications, tr, x_corr, target_decoy]) + + df_deeplc_input = pd.DataFrame(data, columns=["seq", "modifications", "tr", "x_corr", "target_decoy"]) + + return df_deeplc_input + + +def generate_calibration_df(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: + """ + Generates a pandas DataFrame containing calibration peptides for DeepLC. + The input DataFrame is sorted by measured retention time and sliced into + bins of equal peptide count. For each bin the peptides with the highest + x_correlation is selected and returned in a Pandas DataFrame + + :param df: Input DataFrame with retention time of each peptide and xcorr score + :type df: pd.DataFrame + :param num_bins: Number of bins/number of calibratoin peptides to be extracted + :type num_bins: int + :return: Pandas DataFrame containing calibration peptides equal to index-based num_bins + :rtype: pd.DataFrame + + """ + # remove decoys + df = df[df['target_decoy'] != 'decoy'] + + # Compute the bin size based on the number of bins + bin_size = len(df) // num_bins + + # Sort the dataframe by tr values + sorted_df = df.sort_values('tr') + + # Rows for dataframe + filtered_row = [] + + # Iterate over the bins + for i in range(num_bins): + # Get the start and end indices of the current bin + start_index = i * bin_size + end_index = start_index + bin_size + + # Get the subset of the dataframe for the current bin + bin_df = sorted_df.iloc[start_index:end_index] + + # Find the row with the maximum x_corr value in the current bin + max_row = bin_df.loc[bin_df['x_corr'].idxmax()] + + # Append the max row to the filtered dataframe + filtered_row.append(max_row) + + # Create DataFrame + calibration_df = pd.DataFrame(filtered_row) + + return calibration_df.copy() + + +def generate_calibration_df_with_RT_bins(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: + """ + Generates a pandas DataFrame containing calibration peptides for DeepLC. + The input DataFrame is sorted by measured retention time and sliced into bins of equal retention time. + For each bin the peptides with the highest x_correlation is selected and return in a Pandas DataFrame + + :param df: Input DataFrame with retention time of each peptide and xcorr score + :type df: pd.DataFrame + :param num_bins: Number of bins/number of calibratoin peptides to be extracted + :type num_bins: int + :return: Pandas DataFrame containing calibration peptides equal to RT-based num_bins + :rtype: pd.DataFrame + """ + # remove decoys + df = df[df['target_decoy'] != 'decoy'] + + # Sort the dataframe by tr values + sorted_df = df.sort_values('tr') + + # Create list of linear bins between min and max tr with num_bins and access dataframe with index + bin_size = (sorted_df['tr'].max() - sorted_df['tr'].min()) / num_bins + + # Rows for dataframe + filtered_row = [] + + # Iterate over the bins + for i in range(num_bins): + # Get the start and end indices of the current bin + start_tr = sorted_df['tr'].min() + i * bin_size + end_tr = start_tr + bin_size + + # Get the subset of the dataframe for the current bin + bin_df = sorted_df[(sorted_df['tr'] >= start_tr) & (sorted_df['tr'] < end_tr)] + + # Find the row with the maximum x_corr value in the current bin + max_row = bin_df.loc[bin_df['x_corr'].idxmax()] + + # Append the max row to the filtered dataframe + filtered_row.append(max_row) + + # Create DataFrame + calibration_df = pd.DataFrame(filtered_row) + + return calibration_df + + +def min_max_scaler(df: pd.DataFrame) -> pd.DataFrame: + """ + Scales the predicted retention time values of the input DataFrame to the range of the measured retention time values + + :param df: Input DataFrame with predicted retention time values + :type df: pd.DataFrame + :return: DataFrame with scaled predicted retention time values + :rtype: pd.DataFrame + """ + scaler = MinMaxScaler((min(df["tr"]), max(df["tr"]))) + df['predicted_RT'] = scaler.fit_transform(df[["predicted_RT"]]) + + return df + + +def run_deeplc(df: pd.DataFrame, calibration_df: pd.DataFrame = None) -> pd.DataFrame: + dlc = DeepLC() + if calibration_df is not None: + dlc.calibrate_preds(seq_df=calibration_df) + preds = dlc.make_preds(seq_df=df) + df["predicted_RT"] = preds + else: + preds = dlc.make_preds(seq_df=df, calibrate=False) + df["predicted_RT"] = preds + df = min_max_scaler(df) + + return df + + +def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_error: bool=False, add_sqr_error: bool=False, add_log_error:bool=False) -> list: + """ + Adds the error of the predicted retention time in comparison to the measured retention time to each peptide hit. + Different error scores can be selected. + + :param peptide_ids: list of PeptideIdentification objects + :type peptide_ids: list + :param prediction_dict: dictionary containing the predicted retention time for each peptide sequence + :type prediction_dict: dict + :param add_abs_error: add absolute RT prediction errors to idXML + :type add_abs_error: bool + :param add_sqr_error: add squared RT prediction errors to idXML + :type add_sqr_error: bool + :param add_log_error: add log RT prediction errors to idXML + :type add_log_error: bool + :return: list of PeptideIdentification objects with added error scores + :rtype: list + """ + for peptide_id in peptide_ids: + # Get measured Retention time + measured_rt = peptide_id.getRT() + + # Initilaize list for edited hits (with added features) + new_hits = [] + for hit in peptide_id.getHits(): + sequence = hit.getSequence() + unmodified_sequence = sequence.toUnmodifiedString() + + # Get modifications + hit_mods = [] + for pos in range(0, sequence.size()): + residue = sequence.getResidue(pos) + if residue.isModified(): + hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) + if hit_mods == []: + modifications = "" + else: + modifications = "|".join(hit_mods) + + predicted_rt = prediction_dict[(unmodified_sequence, modifications)] + + # calculate abs error + if add_abs_error: + abs_error = abs(measured_rt - predicted_rt) + hit.setMetaValue("deeplc_abs_error", abs_error) + + # calculate seq error + if add_sqr_error: + sqr_error = abs(measured_rt - predicted_rt)**2 + hit.setMetaValue("deeplc_sqr_error", sqr_error) + + # calcultae log error + if add_log_error: + log_error = math.log(abs(measured_rt - predicted_rt)) + hit.setMetaValue("deeplc_log_error", log_error) + + new_hits.append(hit) + peptide_id.setHits(new_hits) + + return peptide_ids + + +@click.command() +@click.option('-i', '--idxml_input', help='input path of idXML', required=True) +@click.option('-o', '--output_idxml', help='output path of idXML', + required=True) +@click.option('--mode', type=click.Choice(['idx_bin', 'rt_bin', 'min_max']), + default='rt_bin', help='Calibration method') +@click.option('--calibration_bins', type=int, default=20, + help='number of bins for calibration') +@click.option('--add_abs_error', is_flag=True, + help='add absolute RT prediction errors to idXML') +@click.option('--add_sqr_error', is_flag=True, + help='add squared RT prediction errors to idXML') +@click.option('--add_log_error', is_flag=True, + help='add log RT prediction errors to idXML') +@click.option('--debug', is_flag=True, help='Additionally write out calibration file and deeplc output') +def main(idxml_input: str, + output_idxml: str, + mode: str, + calibration_bins: int, + add_abs_error: bool, + add_sqr_error: bool, + add_log_error: bool, + debug: bool): + + LOG.info("Parse idXML") + protein_ids, peptide_ids = parse_idxml(idxml_input) + + if len(peptide_ids) <= calibration_bins: + LOG.info("Number of peptide hits is smaller than calibration bins. Skipping deeplc prediction.") + IdXMLFile().store(output_idxml, protein_ids, peptide_ids) + return 0 + + LOG.info("Generate DeepLC input") + df_deeplc_input = generate_deeplc_input(peptide_ids) + + # Run DeepLC + if mode == "rt_bin": + LOG.info("Run DeepLC with RT bin calibration") + calibration_df = generate_calibration_df_with_RT_bins(df_deeplc_input, calibration_bins) + if debug: + calibration_df.to_csv(output_idxml + "_calibration.tsv", index=False, sep="\t") + df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) + elif mode == "idx_bin": + LOG.info("Run DeepLC with index bin calibration") + calibration_df = generate_calibration_df(df_deeplc_input, calibration_bins) + if debug: + calibration_df.to_csv(output_idxml + "_calibration.tsv", index=False, sep="\t") + df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) + elif mode == "min_max": + LOG.info("Run DeepLC with min/max calibration") + df_deeplc_output = run_deeplc(df_deeplc_input) + + if debug: + df_deeplc_output.to_csv(output_idxml + "_deeplc_output.tsv", index=False, sep="\t") + + # Create map containing the predicted retention time for each peptide sequence and modification + sequence_to_prediction = {} + for seq, mods, pred_rt in zip(df_deeplc_output['seq'], df_deeplc_output['modifications'], df_deeplc_output['predicted_RT']): + sequence_to_prediction[(seq, mods)] = pred_rt + + LOG.info("Add error to idXML") + peptide_ids_pred_RT = add_rt_error(peptide_ids, sequence_to_prediction, add_abs_error, add_sqr_error, add_log_error) + + LOG.info("Write idXML") + IdXMLFile().store(output_idxml, protein_ids, peptide_ids_pred_RT) + + if debug: + df_deeplc_input.to_csv(output_idxml + "_deeplc_input.tsv", index=False, sep="\t") + if mode == "rt_bin" or mode == "idx_bin": + calibration_df.to_csv(output_idxml + "_calibration.tsv", index=False, sep="\t") + + return 0 + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/conf/modules.config b/conf/modules.config index a53e6553..154b245a 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -433,3 +433,23 @@ process { } } } + + +process { + if (params.use_deeplc) { + withName: 'DEEPLC' { + publishDir = [ + path: {"${params.outdir}/DeepLC"}, + mode: params.publish_dir_mode, + pattern: '*.idXML' + ] + } + // DeepLC settings + use_deeplc = false + deeplc_calibration_mode = 'rt_bin' + deeplc_calibration_bins = 20 + deeplc_add_abs_rt_error = false + deeplc_add_sqr_rt_error = false + deeplc_add_log_rt_error = false + } +} \ No newline at end of file diff --git a/modules/local/deeplc.nf b/modules/local/deeplc.nf new file mode 100644 index 00000000..7d5f2c65 --- /dev/null +++ b/modules/local/deeplc.nf @@ -0,0 +1,39 @@ +process DEEPLC { + tag "$meta.id" + label 'process_medium' + + conda "bioconda::deeplc=2.2.0 bioconda::pyopenms=2.9.1" + container 'ghcr.io/jonasscheid/mhcquant:deeplc' + + input: + tuple val(meta), path(idxml_in) + + output: + path '*.idXML' , emit: idxml + path "versions.yml", emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def prefix = idxml_in.baseName + def add_abs_rt_error = params.deeplc_add_abs_rt_error ? "--add_abs_rt_error" : "" + def add_sqr_rt_error = params.deeplc_add_sqr_rt_error ? "--add_sqr_rt_error" : "" + def add_log_rt_error = params.deeplc_add_log_rt_error ? "--add_log_rt_error" : "" + + """ + deeplc_cli.py \\ + --idxml_input $idxml_in \\ + --output_idxml ${prefix}_deeplc.idXML \\ + --calibration_mode ${params.deeplc_calibration_mode} \\ + --calibration_bins ${params.deeplc_calibration_bins} \\ + $add_abs_rt_error + $add_sqr_rt_error + $add_log_rt_error + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + DeepLC: \$(deeplc --version) + END_VERSIONS + """ +} diff --git a/nextflow.config b/nextflow.config index d39c10ed..dd9e8f79 100644 --- a/nextflow.config +++ b/nextflow.config @@ -63,6 +63,14 @@ params { vcf_sheet = null annotate_ions = false + // DeepLC settings + use_deeplc = false + deeplc_calibration_mode = 'rt_bin' + deeplc_calibration_bins = 20 + deeplc_add_abs_rt_error = false + deeplc_add_sqr_rt_error = false + deeplc_add_log_rt_error = false + // MultiQC options skip_multiqc = false multiqc_config = null diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 5c106c2f..21bc11a8 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -64,6 +64,7 @@ include { TDF2MZML } from include { OPENMS_PEAKPICKERHIRES } from '../modules/local/openms_peakpickerhires' include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' +include { DEEPLC } from '../modules/local/deeplc' include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_COMET } from '../modules/local/openms_textexporter' @@ -214,7 +215,12 @@ workflow MHCQUANT { } .groupTuple(by: [0]) } - + // Run DeepLC if specified + if (params.use_deeplc){ + DEEPLC(ch_proceeding_idx) + ch_versions = ch_versions.mix(DEEPLC.out.versions.ifEmpty(null)) + ch_proceeding_idx = DEEPLC.out.idxml + } // Merge aligned idXMLfiles OPENMS_IDMERGER(ch_proceeding_idx) ch_versions = ch_versions.mix(OPENMS_IDMERGER.out.versions.ifEmpty(null)) From ea476f4c8e7ed234574e94d207630bfacca8fcf3 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Tue, 20 Jun 2023 17:26:30 +0200 Subject: [PATCH 011/126] Call deeplc after comet --- workflows/mhcquant.nf | 15 +++++++++------ 1 file changed, 9 insertions(+), 6 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 21bc11a8..2d6af64d 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -190,6 +190,14 @@ workflow MHCQUANT { // Run comet database search OPENMS_COMETADAPTER( ch_mzml_file.join(ch_decoy_db, remainder:true)) + + // Run DeepLC if specified + if (params.use_deeplc){ + DEEPLC(ch_proceeding_idx) + ch_versions = ch_versions.mix(DEEPLC.out.versions.ifEmpty(null)) + ch_proceeding_idx = DEEPLC.out.idxml + } + // Write this information to an tsv file OPENMS_TEXTEXPORTER_COMET(OPENMS_COMETADAPTER.out.idxml) ch_versions = ch_versions.mix(OPENMS_COMETADAPTER.out.versions.ifEmpty(null)) @@ -215,12 +223,7 @@ workflow MHCQUANT { } .groupTuple(by: [0]) } - // Run DeepLC if specified - if (params.use_deeplc){ - DEEPLC(ch_proceeding_idx) - ch_versions = ch_versions.mix(DEEPLC.out.versions.ifEmpty(null)) - ch_proceeding_idx = DEEPLC.out.idxml - } + // Merge aligned idXMLfiles OPENMS_IDMERGER(ch_proceeding_idx) ch_versions = ch_versions.mix(OPENMS_IDMERGER.out.versions.ifEmpty(null)) From b3e1d9614f47a2c6f9899a77cb0e2e67749991e8 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Tue, 20 Jun 2023 17:29:14 +0200 Subject: [PATCH 012/126] Changed input variable of DeepLC --- workflows/mhcquant.nf | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 2d6af64d..6e139a3f 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -193,11 +193,11 @@ workflow MHCQUANT { // Run DeepLC if specified if (params.use_deeplc){ - DEEPLC(ch_proceeding_idx) + DEEPLC(OPENMS_COMETADAPTER.out.idxml) ch_versions = ch_versions.mix(DEEPLC.out.versions.ifEmpty(null)) ch_proceeding_idx = DEEPLC.out.idxml } - + // Write this information to an tsv file OPENMS_TEXTEXPORTER_COMET(OPENMS_COMETADAPTER.out.idxml) ch_versions = ch_versions.mix(OPENMS_COMETADAPTER.out.versions.ifEmpty(null)) From 55a0f06f0ea89637d6d53ee7c2fb3f1a425f2181 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Tue, 20 Jun 2023 17:35:06 +0200 Subject: [PATCH 013/126] Added shebang to deeplc script --- bin/deeplc_cli.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py index cc3dc247..82ac5f33 100755 --- a/bin/deeplc_cli.py +++ b/bin/deeplc_cli.py @@ -1,3 +1,6 @@ +#!/usr/bin/env python +# Written by Jonas Scheid and Steffen Lemke + import click import logging import math From 0598e6b8220ee7ee0078882dd5c66ecf614d773b Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Tue, 20 Jun 2023 17:41:12 +0200 Subject: [PATCH 014/126] Adjusted paramter names for deeplc script --- bin/deeplc_cli.py | 50 ++++++++++++++++++++--------------------- modules/local/deeplc.nf | 4 ++-- 2 files changed, 27 insertions(+), 27 deletions(-) diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py index 82ac5f33..20e58a9f 100755 --- a/bin/deeplc_cli.py +++ b/bin/deeplc_cli.py @@ -200,7 +200,7 @@ def run_deeplc(df: pd.DataFrame, calibration_df: pd.DataFrame = None) -> pd.Data return df -def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_error: bool=False, add_sqr_error: bool=False, add_log_error:bool=False) -> list: +def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_rt_error: bool=False, add_sqr_rt_error: bool=False, add_log_rt_error:bool=False) -> list: """ Adds the error of the predicted retention time in comparison to the measured retention time to each peptide hit. Different error scores can be selected. @@ -209,12 +209,12 @@ def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_error: bool=F :type peptide_ids: list :param prediction_dict: dictionary containing the predicted retention time for each peptide sequence :type prediction_dict: dict - :param add_abs_error: add absolute RT prediction errors to idXML - :type add_abs_error: bool - :param add_sqr_error: add squared RT prediction errors to idXML - :type add_sqr_error: bool - :param add_log_error: add log RT prediction errors to idXML - :type add_log_error: bool + :param add_abs_rt_error: add absolute RT prediction errors to idXML + :type add_abs_rt_error: bool + :param add_sqr_rt_error: add squared RT prediction errors to idXML + :type add_sqr_rt_error: bool + :param add_log_rt_error: add log RT prediction errors to idXML + :type add_log_rt_error: bool :return: list of PeptideIdentification objects with added error scores :rtype: list """ @@ -242,17 +242,17 @@ def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_error: bool=F predicted_rt = prediction_dict[(unmodified_sequence, modifications)] # calculate abs error - if add_abs_error: + if add_abs_rt_error: abs_error = abs(measured_rt - predicted_rt) hit.setMetaValue("deeplc_abs_error", abs_error) # calculate seq error - if add_sqr_error: + if add_sqr_rt_error: sqr_error = abs(measured_rt - predicted_rt)**2 hit.setMetaValue("deeplc_sqr_error", sqr_error) # calcultae log error - if add_log_error: + if add_log_rt_error: log_error = math.log(abs(measured_rt - predicted_rt)) hit.setMetaValue("deeplc_log_error", log_error) @@ -263,27 +263,27 @@ def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_error: bool=F @click.command() -@click.option('-i', '--idxml_input', help='input path of idXML', required=True) -@click.option('-o', '--output_idxml', help='output path of idXML', +@click.option('-i', '--input', help='input path of idXML', required=True) +@click.option('-o', '--output', help='output path of idXML', required=True) -@click.option('--mode', type=click.Choice(['idx_bin', 'rt_bin', 'min_max']), +@click.option('--calibration_mode', type=click.Choice(['idx_bin', 'rt_bin', 'min_max']), default='rt_bin', help='Calibration method') @click.option('--calibration_bins', type=int, default=20, help='number of bins for calibration') -@click.option('--add_abs_error', is_flag=True, +@click.option('--add_abs_rt_error', is_flag=True, help='add absolute RT prediction errors to idXML') -@click.option('--add_sqr_error', is_flag=True, +@click.option('--add_sqr_rt_error', is_flag=True, help='add squared RT prediction errors to idXML') -@click.option('--add_log_error', is_flag=True, +@click.option('--add_log_rt_error', is_flag=True, help='add log RT prediction errors to idXML') @click.option('--debug', is_flag=True, help='Additionally write out calibration file and deeplc output') def main(idxml_input: str, output_idxml: str, - mode: str, + calibration_mode: str, calibration_bins: int, - add_abs_error: bool, - add_sqr_error: bool, - add_log_error: bool, + add_abs_rt_error: bool, + add_sqr_rt_error: bool, + add_log_rt_error: bool, debug: bool): LOG.info("Parse idXML") @@ -298,19 +298,19 @@ def main(idxml_input: str, df_deeplc_input = generate_deeplc_input(peptide_ids) # Run DeepLC - if mode == "rt_bin": + if calibration_mode == "rt_bin": LOG.info("Run DeepLC with RT bin calibration") calibration_df = generate_calibration_df_with_RT_bins(df_deeplc_input, calibration_bins) if debug: calibration_df.to_csv(output_idxml + "_calibration.tsv", index=False, sep="\t") df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) - elif mode == "idx_bin": + elif calibration_mode == "idx_bin": LOG.info("Run DeepLC with index bin calibration") calibration_df = generate_calibration_df(df_deeplc_input, calibration_bins) if debug: calibration_df.to_csv(output_idxml + "_calibration.tsv", index=False, sep="\t") df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) - elif mode == "min_max": + elif calibration_mode == "min_max": LOG.info("Run DeepLC with min/max calibration") df_deeplc_output = run_deeplc(df_deeplc_input) @@ -323,14 +323,14 @@ def main(idxml_input: str, sequence_to_prediction[(seq, mods)] = pred_rt LOG.info("Add error to idXML") - peptide_ids_pred_RT = add_rt_error(peptide_ids, sequence_to_prediction, add_abs_error, add_sqr_error, add_log_error) + peptide_ids_pred_RT = add_rt_error(peptide_ids, sequence_to_prediction, add_abs_rt_error, add_sqr_rt_error, add_log_rt_error) LOG.info("Write idXML") IdXMLFile().store(output_idxml, protein_ids, peptide_ids_pred_RT) if debug: df_deeplc_input.to_csv(output_idxml + "_deeplc_input.tsv", index=False, sep="\t") - if mode == "rt_bin" or mode == "idx_bin": + if calibration_mode == "rt_bin" or calibration_mode == "idx_bin": calibration_df.to_csv(output_idxml + "_calibration.tsv", index=False, sep="\t") return 0 diff --git a/modules/local/deeplc.nf b/modules/local/deeplc.nf index 7d5f2c65..0a56d684 100644 --- a/modules/local/deeplc.nf +++ b/modules/local/deeplc.nf @@ -23,8 +23,8 @@ process DEEPLC { """ deeplc_cli.py \\ - --idxml_input $idxml_in \\ - --output_idxml ${prefix}_deeplc.idXML \\ + --iinput $idxml_in \\ + --output ${prefix}_deeplc.idXML \\ --calibration_mode ${params.deeplc_calibration_mode} \\ --calibration_bins ${params.deeplc_calibration_bins} \\ $add_abs_rt_error From d69ff735d42f0ba7a15152ca982d143607c0d4b7 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Tue, 20 Jun 2023 17:43:45 +0200 Subject: [PATCH 015/126] Fixed parameter name in deeplc script --- modules/local/deeplc.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules/local/deeplc.nf b/modules/local/deeplc.nf index 0a56d684..aed2afb3 100644 --- a/modules/local/deeplc.nf +++ b/modules/local/deeplc.nf @@ -23,7 +23,7 @@ process DEEPLC { """ deeplc_cli.py \\ - --iinput $idxml_in \\ + --input $idxml_in \\ --output ${prefix}_deeplc.idXML \\ --calibration_mode ${params.deeplc_calibration_mode} \\ --calibration_bins ${params.deeplc_calibration_bins} \\ From 8e6ae4ba99dfb6e98b47d4f384a3924a172a20bf Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Tue, 20 Jun 2023 18:11:33 +0200 Subject: [PATCH 016/126] Fix input/output parameter names --- bin/deeplc_cli.py | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py index 20e58a9f..056ab9a1 100755 --- a/bin/deeplc_cli.py +++ b/bin/deeplc_cli.py @@ -277,21 +277,21 @@ def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_rt_error: boo @click.option('--add_log_rt_error', is_flag=True, help='add log RT prediction errors to idXML') @click.option('--debug', is_flag=True, help='Additionally write out calibration file and deeplc output') -def main(idxml_input: str, - output_idxml: str, +def main(input: str, + output: str, calibration_mode: str, calibration_bins: int, add_abs_rt_error: bool, add_sqr_rt_error: bool, add_log_rt_error: bool, debug: bool): - + LOG.info("Parse idXML") - protein_ids, peptide_ids = parse_idxml(idxml_input) + protein_ids, peptide_ids = parse_idxml(input) if len(peptide_ids) <= calibration_bins: LOG.info("Number of peptide hits is smaller than calibration bins. Skipping deeplc prediction.") - IdXMLFile().store(output_idxml, protein_ids, peptide_ids) + IdXMLFile().store(output, protein_ids, peptide_ids) return 0 LOG.info("Generate DeepLC input") @@ -302,20 +302,20 @@ def main(idxml_input: str, LOG.info("Run DeepLC with RT bin calibration") calibration_df = generate_calibration_df_with_RT_bins(df_deeplc_input, calibration_bins) if debug: - calibration_df.to_csv(output_idxml + "_calibration.tsv", index=False, sep="\t") + calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) elif calibration_mode == "idx_bin": LOG.info("Run DeepLC with index bin calibration") calibration_df = generate_calibration_df(df_deeplc_input, calibration_bins) if debug: - calibration_df.to_csv(output_idxml + "_calibration.tsv", index=False, sep="\t") + calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) elif calibration_mode == "min_max": LOG.info("Run DeepLC with min/max calibration") df_deeplc_output = run_deeplc(df_deeplc_input) - + if debug: - df_deeplc_output.to_csv(output_idxml + "_deeplc_output.tsv", index=False, sep="\t") + df_deeplc_output.to_csv(output + "_deeplc_output.tsv", index=False, sep="\t") # Create map containing the predicted retention time for each peptide sequence and modification sequence_to_prediction = {} @@ -326,12 +326,12 @@ def main(idxml_input: str, peptide_ids_pred_RT = add_rt_error(peptide_ids, sequence_to_prediction, add_abs_rt_error, add_sqr_rt_error, add_log_rt_error) LOG.info("Write idXML") - IdXMLFile().store(output_idxml, protein_ids, peptide_ids_pred_RT) + IdXMLFile().store(output, protein_ids, peptide_ids_pred_RT) if debug: - df_deeplc_input.to_csv(output_idxml + "_deeplc_input.tsv", index=False, sep="\t") + df_deeplc_input.to_csv(output + "_deeplc_input.tsv", index=False, sep="\t") if calibration_mode == "rt_bin" or calibration_mode == "idx_bin": - calibration_df.to_csv(output_idxml + "_calibration.tsv", index=False, sep="\t") + calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") return 0 From 1bbecd9b3776175d01b1f6941cf5720b306bd026 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Wed, 21 Jun 2023 10:49:09 +0200 Subject: [PATCH 017/126] Added default error calculation --- bin/deeplc_cli.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py index 056ab9a1..95982a71 100755 --- a/bin/deeplc_cli.py +++ b/bin/deeplc_cli.py @@ -268,12 +268,12 @@ def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_rt_error: boo required=True) @click.option('--calibration_mode', type=click.Choice(['idx_bin', 'rt_bin', 'min_max']), default='rt_bin', help='Calibration method') -@click.option('--calibration_bins', type=int, default=20, +@click.option('--calibration_bins', type=click.IntRange(min=2), default=20, help='number of bins for calibration') @click.option('--add_abs_rt_error', is_flag=True, help='add absolute RT prediction errors to idXML') @click.option('--add_sqr_rt_error', is_flag=True, - help='add squared RT prediction errors to idXML') + help='add squared RT prediction errors to idXML (default if nothing is selected)') @click.option('--add_log_rt_error', is_flag=True, help='add log RT prediction errors to idXML') @click.option('--debug', is_flag=True, help='Additionally write out calibration file and deeplc output') @@ -286,6 +286,12 @@ def main(input: str, add_log_rt_error: bool, debug: bool): + # check if at least one error is selected, if not set squared error to true + num_true = sum([add_abs_rt_error, add_sqr_rt_error, add_log_rt_error]) + if num_true == 0: + LOG.info("No error calculation was set, falling back to squared error") + add_sqr_rt_error = True + LOG.info("Parse idXML") protein_ids, peptide_ids = parse_idxml(input) From f3fcdf74d9299723bec37b9c8aaedd555e826697 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Wed, 21 Jun 2023 10:51:17 +0200 Subject: [PATCH 018/126] Added deeplc features to percolator --- modules/local/deeplc.nf | 4 ++-- modules/local/openms_psmfeatureextractor.nf | 14 ++++++++++++++ workflows/mhcquant.nf | 6 ++++-- 3 files changed, 20 insertions(+), 4 deletions(-) diff --git a/modules/local/deeplc.nf b/modules/local/deeplc.nf index aed2afb3..fe31bf2f 100644 --- a/modules/local/deeplc.nf +++ b/modules/local/deeplc.nf @@ -27,8 +27,8 @@ process DEEPLC { --output ${prefix}_deeplc.idXML \\ --calibration_mode ${params.deeplc_calibration_mode} \\ --calibration_bins ${params.deeplc_calibration_bins} \\ - $add_abs_rt_error - $add_sqr_rt_error + $add_abs_rt_error \\ + $add_sqr_rt_error \\ $add_log_rt_error cat <<-END_VERSIONS > versions.yml diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index b2f1680b..bc00e2bd 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -20,11 +20,25 @@ process OPENMS_PSMFEATUREEXTRACTOR { script: def prefix = task.ext.prefix ?: "${merged.baseName}_psm" def args = task.ext.args ?: '' + def extra_features = "" + if(params.use_deeplc){ + def extra_features = "-extra" + if(params.add_abs_rt_error){ + extra_features = "${extra_features} deeplc_abs_error" + } + if(params.add_log_rt_error){ + extra_features = "${extra_features} deeplc_log_error" + } + if(params.add_sqr_rt_error || (!params.add_sqr_rt_error && !params.add_abs_rt_error && !params.add_log_rt_error)){ + extra_features = "${extra_features} deeplc_sqr_error" + } + } """ PSMFeatureExtractor -in $merged \\ -out ${prefix}.idXML \\ -threads $task.cpus \\ + $extra_features \\ $args cat <<-END_VERSIONS > versions.yml diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 6e139a3f..7c9e4ae8 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -196,13 +196,15 @@ workflow MHCQUANT { DEEPLC(OPENMS_COMETADAPTER.out.idxml) ch_versions = ch_versions.mix(DEEPLC.out.versions.ifEmpty(null)) ch_proceeding_idx = DEEPLC.out.idxml + } else { + ch_proceeding_idx = OPENMS_COMETADAPTER.out.idxml } // Write this information to an tsv file - OPENMS_TEXTEXPORTER_COMET(OPENMS_COMETADAPTER.out.idxml) + OPENMS_TEXTEXPORTER_COMET(ch_proceeding_idx) ch_versions = ch_versions.mix(OPENMS_COMETADAPTER.out.versions.ifEmpty(null)) // Index decoy and target hits - OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db)) + OPENMS_PEPTIDEINDEXER(ch_proceeding_idx.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) // From c03395ce50a50444c59afcd02d9f000bc8f2228e Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Wed, 21 Jun 2023 15:16:47 +0200 Subject: [PATCH 019/126] Fixed deeplc output --- modules/local/deeplc.nf | 2 +- modules/local/openms_psmfeatureextractor.nf | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/modules/local/deeplc.nf b/modules/local/deeplc.nf index fe31bf2f..800c510f 100644 --- a/modules/local/deeplc.nf +++ b/modules/local/deeplc.nf @@ -9,7 +9,7 @@ process DEEPLC { tuple val(meta), path(idxml_in) output: - path '*.idXML' , emit: idxml + tuple val(meta), path('*.idXML'), emit: idxml path "versions.yml", emit: versions when: diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index bc00e2bd..dc9117eb 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -22,7 +22,7 @@ process OPENMS_PSMFEATUREEXTRACTOR { def args = task.ext.args ?: '' def extra_features = "" if(params.use_deeplc){ - def extra_features = "-extra" + extra_features = "-extra" if(params.add_abs_rt_error){ extra_features = "${extra_features} deeplc_abs_error" } From 32df09f68ad90af24c6a7b93db648f6476b80ecf Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 09:09:20 +0200 Subject: [PATCH 020/126] Updated schema with DeepLC parameters --- nextflow_schema.json | 36 ++++++++++++++++++++++++++++++++++-- 1 file changed, 34 insertions(+), 2 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index ddbf4152..1aa58d34 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -246,8 +246,8 @@ } } }, - "fdr_scoring": { - "title": "FDR Scoring", + "rescoring": { + "title": "Rescoring", "type": "object", "fa_icon": "fas fa-star-half-stroke", "description": "", @@ -294,6 +294,38 @@ "type": "integer", "fa_icon": "fas fa-train-track", "description": "Maximum subset for percolator training iterations" + }, + "use_deeplc": { + "type": "boolean", + "fa_icon": "fas fa-microchip", + "description": "Use DeepLC retention time features for Percolator rescoring", + "help_text": "https://www.nature.com/articles/s41592-021-01301-5" + }, + "deeplc_calibration_bins": { + "type": "integer", + "fa_icon": "fas fa-train-track", + "description": "Number of bins (peptides) used for DeepLC calibration. For each bin the best hit is used." + }, + "deeplc_calibration_mode": { + "type": "string", + "fa_icon": "fas fa-train-track", + "description": "Specify the DeepLC calibration mode. rt_bin: bin peptides by RT, idx_bin: bin peptides by index, min_max: scale uncalibrated predictions to experimental RT range", + "enum": ["rt_bin", "idx_bin", "min_max"] + }, + "deeplc_add_abs_rt_error": { + "type": "boolean", + "fa_icon": "fas fa-train-track", + "description": "Add absolute RT error to of experimental and predicted RT to the feature set" + }, + "deeplc_add_sqr_rt_error": { + "type": "boolean", + "fa_icon": "fas fa-train-track", + "description": "Add squared RT error to of experimental and predicted RT to the feature set" + }, + "deeplc_add_log_rt_error": { + "type": "boolean", + "fa_icon": "fas fa-train-track", + "description": "Add log RT error to of experimental and predicted RT to the feature set" } } }, From 296f96e3392494feede4a308bf9701dd97b81ecb Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 09:11:12 +0200 Subject: [PATCH 021/126] Updated changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 0fb91b64..d8fdba6f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` - Support for brukers tdf format by adding tdf2mzml converter [#263](https://github.com/nf-core/mhcquant/issues/263) +- DeepLC retention time prediction ### `Fixed` From 0a242fe69dbfe4c700222c510dbddfff63fe8aee Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 09:14:28 +0200 Subject: [PATCH 022/126] Linting --- assets/email_template.html | 144 +++++++++++----- bin/check_samplesheet.py | 19 ++- bin/deeplc_cli.py | 139 ++++++++++----- bin/get_ion_annotations.py | 34 +++- bin/markdown_to_html.py | 22 ++- ...mhcflurry_neoepitope_binding_prediction.py | 8 +- bin/mhcflurry_predict_mztab.py | 16 +- bin/mhcflurry_predict_mztab_for_filtering.py | 34 +++- bin/mhcnuggets_predict_peptides.py | 11 +- bin/postprocess_neoepitopes_mhcnuggets.py | 8 +- bin/postprocess_peptides_mhcnuggets.py | 12 +- bin/preprocess_neoepitopes_mhcnuggets.py | 9 +- bin/preprocess_peptides_mhcnuggets.py | 8 +- bin/resolve_neoepitopes.py | 50 +++++- bin/variants2fasta.py | 71 ++++++-- bin/vcf_neoepitope_predictor.py | 158 ++++++++++++++---- bin/vcf_reader.py | 34 +++- .../templates/dumpsoftwareversions.py | 4 +- 18 files changed, 596 insertions(+), 185 deletions(-) diff --git a/assets/email_template.html b/assets/email_template.html index 55411550..6f7bddbc 100644 --- a/assets/email_template.html +++ b/assets/email_template.html @@ -1,53 +1,113 @@ - - - - + + + + - - nf-core/mhcquant Pipeline Report - - -
+ + nf-core/mhcquant Pipeline Report + + +
+ - +

nf-core/mhcquant v${version}

+

Run Name: $runName

-

nf-core/mhcquant v${version}

-

Run Name: $runName

- -<% if (!success){ - out << """ -
-

nf-core/mhcquant execution completed unsuccessfully!

+ <% if (!success){ out << """ +
+

nf-core/mhcquant execution completed unsuccessfully!

The exit status of the task that caused the workflow execution to fail was: $exitStatus.

The full error message was:

- 
${errorReport}
-
- """ -} else { - out << """ -
+ 
${errorReport}
+
+ """ } else { out << """ +
nf-core/mhcquant execution completed successfully! -
- """ -} -%> +
+ """ } %> -

The workflow was completed at $dateComplete (duration: $duration)

-

The command used to launch the workflow was as follows:

-
$commandLine
+

The workflow was completed at $dateComplete (duration: $duration)

+

The command used to launch the workflow was as follows:

+ 
+$commandLine
-

Pipeline Configuration:

- - - <% out << summary.collect{ k,v -> "" }.join("\n") %> - -
$k
$v
+

Pipeline Configuration:

+ + + <% out << summary.collect{ k,v -> " + + + + + " }.join("\n") %> + +
+ $k + + 
$v
+
-

nf-core/mhcquant

-

https://github.com/nf-core/mhcquant

- -
- - +

nf-core/mhcquant

+

https://github.com/nf-core/mhcquant

+
+ diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index 4fe2eb65..a5e062f1 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -28,7 +28,12 @@ class RowChecker: VALID_FORMATS = (".raw", ".mzML", ".d") def __init__( - self, id_col="ID", sample_col="Sample", condition_col="Condition", filename_col="ReplicateFileName", **kwargs + self, + id_col="ID", + sample_col="Sample", + condition_col="Condition", + filename_col="ReplicateFileName", + **kwargs, ): """ Initialize the row checker with the expected column names. @@ -67,7 +72,9 @@ def validate_and_transform(self, row): def _validate_id(self, row): """Assert that the sample name exists and convert spaces to underscores.""" - assert row[self._id_col].isdigit(), "Make sure that the sample ID is an numeric value" + assert row[ + self._id_col + ].isdigit(), "Make sure that the sample ID is an numeric value" def _validate_sample(self, row): """Assert that the sample name exists and convert spaces to underscores.""" @@ -99,7 +106,9 @@ def validate_unique_samples(self): In addition to the validation, also rename the sample if more than one sample file combination exists. """ - assert len(self._seen) == len(self.modified), "The pair of sample name and file must be unique." + assert len(self._seen) == len( + self.modified + ), "The pair of sample name and file must be unique." if len({pair[0] for pair in self._seen}) < len(self._seen): counts = Counter(pair[0] for pair in self._seen) seen = Counter() @@ -171,7 +180,9 @@ def check_samplesheet(file_in, file_out): # Validate the existence of the expected header columns. if not required_columns.issubset(reader.fieldnames): req_cols = ", ".join(required_columns) - logger.critical(f"The sample sheet **must** contain these column headers: {req_cols}.") + logger.critical( + f"The sample sheet **must** contain these column headers: {req_cols}." + ) sys.exit(1) # Validate each row. checker = RowChecker() diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py index 95982a71..08788f13 100755 --- a/bin/deeplc_cli.py +++ b/bin/deeplc_cli.py @@ -12,12 +12,14 @@ from pyopenms import IdXMLFile from sklearn.preprocessing import MinMaxScaler -os.environ['TF_CPP_MIN_LOG_LEVEL'] = '3' # Set TensorFlow logging level to suppress warnings +os.environ[ + "TF_CPP_MIN_LOG_LEVEL" +] = "3" # Set TensorFlow logging level to suppress warnings tf.get_logger().setLevel(logging.ERROR) # Filter out specific warnings # initate logger console = logging.StreamHandler() -formatter = logging.Formatter('%(asctime)s - %(name)s - %(levelname)s - %(message)s') +formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") console.setFormatter(formatter) LOG = logging.getLogger("DeepLC prediction") LOG.addHandler(console) @@ -64,7 +66,9 @@ def generate_deeplc_input(peptide_ids: list) -> pd.DataFrame: for pos in range(0, sequence.size()): residue = sequence.getResidue(pos) if residue.isModified(): - hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) + hit_mods.append( + "|".join([str(pos + 1), residue.getModificationName()]) + ) if hit_mods == []: modifications = "" else: @@ -72,7 +76,9 @@ def generate_deeplc_input(peptide_ids: list) -> pd.DataFrame: data.append([unmodified_sequence, modifications, tr, x_corr, target_decoy]) - df_deeplc_input = pd.DataFrame(data, columns=["seq", "modifications", "tr", "x_corr", "target_decoy"]) + df_deeplc_input = pd.DataFrame( + data, columns=["seq", "modifications", "tr", "x_corr", "target_decoy"] + ) return df_deeplc_input @@ -93,13 +99,13 @@ def generate_calibration_df(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: """ # remove decoys - df = df[df['target_decoy'] != 'decoy'] + df = df[df["target_decoy"] != "decoy"] # Compute the bin size based on the number of bins bin_size = len(df) // num_bins # Sort the dataframe by tr values - sorted_df = df.sort_values('tr') + sorted_df = df.sort_values("tr") # Rows for dataframe filtered_row = [] @@ -114,7 +120,7 @@ def generate_calibration_df(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: bin_df = sorted_df.iloc[start_index:end_index] # Find the row with the maximum x_corr value in the current bin - max_row = bin_df.loc[bin_df['x_corr'].idxmax()] + max_row = bin_df.loc[bin_df["x_corr"].idxmax()] # Append the max row to the filtered dataframe filtered_row.append(max_row) @@ -125,7 +131,9 @@ def generate_calibration_df(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: return calibration_df.copy() -def generate_calibration_df_with_RT_bins(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: +def generate_calibration_df_with_RT_bins( + df: pd.DataFrame, num_bins: int +) -> pd.DataFrame: """ Generates a pandas DataFrame containing calibration peptides for DeepLC. The input DataFrame is sorted by measured retention time and sliced into bins of equal retention time. @@ -139,13 +147,13 @@ def generate_calibration_df_with_RT_bins(df: pd.DataFrame, num_bins: int) -> pd. :rtype: pd.DataFrame """ # remove decoys - df = df[df['target_decoy'] != 'decoy'] + df = df[df["target_decoy"] != "decoy"] # Sort the dataframe by tr values - sorted_df = df.sort_values('tr') + sorted_df = df.sort_values("tr") # Create list of linear bins between min and max tr with num_bins and access dataframe with index - bin_size = (sorted_df['tr'].max() - sorted_df['tr'].min()) / num_bins + bin_size = (sorted_df["tr"].max() - sorted_df["tr"].min()) / num_bins # Rows for dataframe filtered_row = [] @@ -153,14 +161,14 @@ def generate_calibration_df_with_RT_bins(df: pd.DataFrame, num_bins: int) -> pd. # Iterate over the bins for i in range(num_bins): # Get the start and end indices of the current bin - start_tr = sorted_df['tr'].min() + i * bin_size + start_tr = sorted_df["tr"].min() + i * bin_size end_tr = start_tr + bin_size # Get the subset of the dataframe for the current bin - bin_df = sorted_df[(sorted_df['tr'] >= start_tr) & (sorted_df['tr'] < end_tr)] + bin_df = sorted_df[(sorted_df["tr"] >= start_tr) & (sorted_df["tr"] < end_tr)] # Find the row with the maximum x_corr value in the current bin - max_row = bin_df.loc[bin_df['x_corr'].idxmax()] + max_row = bin_df.loc[bin_df["x_corr"].idxmax()] # Append the max row to the filtered dataframe filtered_row.append(max_row) @@ -181,7 +189,7 @@ def min_max_scaler(df: pd.DataFrame) -> pd.DataFrame: :rtype: pd.DataFrame """ scaler = MinMaxScaler((min(df["tr"]), max(df["tr"]))) - df['predicted_RT'] = scaler.fit_transform(df[["predicted_RT"]]) + df["predicted_RT"] = scaler.fit_transform(df[["predicted_RT"]]) return df @@ -200,7 +208,13 @@ def run_deeplc(df: pd.DataFrame, calibration_df: pd.DataFrame = None) -> pd.Data return df -def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_rt_error: bool=False, add_sqr_rt_error: bool=False, add_log_rt_error:bool=False) -> list: +def add_rt_error( + peptide_ids: list, + prediction_dict: dict, + add_abs_rt_error: bool = False, + add_sqr_rt_error: bool = False, + add_log_rt_error: bool = False, +) -> list: """ Adds the error of the predicted retention time in comparison to the measured retention time to each peptide hit. Different error scores can be selected. @@ -233,7 +247,9 @@ def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_rt_error: boo for pos in range(0, sequence.size()): residue = sequence.getResidue(pos) if residue.isModified(): - hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) + hit_mods.append( + "|".join([str(pos + 1), residue.getModificationName()]) + ) if hit_mods == []: modifications = "" else: @@ -248,7 +264,7 @@ def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_rt_error: boo # calculate seq error if add_sqr_rt_error: - sqr_error = abs(measured_rt - predicted_rt)**2 + sqr_error = abs(measured_rt - predicted_rt) ** 2 hit.setMetaValue("deeplc_sqr_error", sqr_error) # calcultae log error @@ -263,29 +279,48 @@ def add_rt_error(peptide_ids: list, prediction_dict: dict, add_abs_rt_error: boo @click.command() -@click.option('-i', '--input', help='input path of idXML', required=True) -@click.option('-o', '--output', help='output path of idXML', - required=True) -@click.option('--calibration_mode', type=click.Choice(['idx_bin', 'rt_bin', 'min_max']), - default='rt_bin', help='Calibration method') -@click.option('--calibration_bins', type=click.IntRange(min=2), default=20, - help='number of bins for calibration') -@click.option('--add_abs_rt_error', is_flag=True, - help='add absolute RT prediction errors to idXML') -@click.option('--add_sqr_rt_error', is_flag=True, - help='add squared RT prediction errors to idXML (default if nothing is selected)') -@click.option('--add_log_rt_error', is_flag=True, - help='add log RT prediction errors to idXML') -@click.option('--debug', is_flag=True, help='Additionally write out calibration file and deeplc output') -def main(input: str, - output: str, - calibration_mode: str, - calibration_bins: int, - add_abs_rt_error: bool, - add_sqr_rt_error: bool, - add_log_rt_error: bool, - debug: bool): - +@click.option("-i", "--input", help="input path of idXML", required=True) +@click.option("-o", "--output", help="output path of idXML", required=True) +@click.option( + "--calibration_mode", + type=click.Choice(["idx_bin", "rt_bin", "min_max"]), + default="rt_bin", + help="Calibration method", +) +@click.option( + "--calibration_bins", + type=click.IntRange(min=2), + default=20, + help="number of bins for calibration", +) +@click.option( + "--add_abs_rt_error", + is_flag=True, + help="add absolute RT prediction errors to idXML", +) +@click.option( + "--add_sqr_rt_error", + is_flag=True, + help="add squared RT prediction errors to idXML (default if nothing is selected)", +) +@click.option( + "--add_log_rt_error", is_flag=True, help="add log RT prediction errors to idXML" +) +@click.option( + "--debug", + is_flag=True, + help="Additionally write out calibration file and deeplc output", +) +def main( + input: str, + output: str, + calibration_mode: str, + calibration_bins: int, + add_abs_rt_error: bool, + add_sqr_rt_error: bool, + add_log_rt_error: bool, + debug: bool, +): # check if at least one error is selected, if not set squared error to true num_true = sum([add_abs_rt_error, add_sqr_rt_error, add_log_rt_error]) if num_true == 0: @@ -296,7 +331,9 @@ def main(input: str, protein_ids, peptide_ids = parse_idxml(input) if len(peptide_ids) <= calibration_bins: - LOG.info("Number of peptide hits is smaller than calibration bins. Skipping deeplc prediction.") + LOG.info( + "Number of peptide hits is smaller than calibration bins. Skipping deeplc prediction." + ) IdXMLFile().store(output, protein_ids, peptide_ids) return 0 @@ -306,7 +343,9 @@ def main(input: str, # Run DeepLC if calibration_mode == "rt_bin": LOG.info("Run DeepLC with RT bin calibration") - calibration_df = generate_calibration_df_with_RT_bins(df_deeplc_input, calibration_bins) + calibration_df = generate_calibration_df_with_RT_bins( + df_deeplc_input, calibration_bins + ) if debug: calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) @@ -325,11 +364,21 @@ def main(input: str, # Create map containing the predicted retention time for each peptide sequence and modification sequence_to_prediction = {} - for seq, mods, pred_rt in zip(df_deeplc_output['seq'], df_deeplc_output['modifications'], df_deeplc_output['predicted_RT']): + for seq, mods, pred_rt in zip( + df_deeplc_output["seq"], + df_deeplc_output["modifications"], + df_deeplc_output["predicted_RT"], + ): sequence_to_prediction[(seq, mods)] = pred_rt LOG.info("Add error to idXML") - peptide_ids_pred_RT = add_rt_error(peptide_ids, sequence_to_prediction, add_abs_rt_error, add_sqr_rt_error, add_log_rt_error) + peptide_ids_pred_RT = add_rt_error( + peptide_ids, + sequence_to_prediction, + add_abs_rt_error, + add_sqr_rt_error, + add_log_rt_error, + ) LOG.info("Write idXML") IdXMLFile().store(output, protein_ids, peptide_ids_pred_RT) diff --git a/bin/get_ion_annotations.py b/bin/get_ion_annotations.py index 35bffff0..1a635d5f 100755 --- a/bin/get_ion_annotations.py +++ b/bin/get_ion_annotations.py @@ -94,7 +94,9 @@ def parse_arguments() -> Tuple[argparse.ArgumentParser, argparse.Namespace]: return parser, args -def generate_theoretical_spectrum(peptide: PeptideIdentification, args: argparse.Namespace) -> MSSpectrum: +def generate_theoretical_spectrum( + peptide: PeptideIdentification, args: argparse.Namespace +) -> MSSpectrum: """ Purpose: Generate theoretical spectrum based on PeptideIdentification Output: Theoretical spectrum of input peptide @@ -103,7 +105,9 @@ def generate_theoretical_spectrum(peptide: PeptideIdentification, args: argparse min_charge = int(args.precursor_charge.split(":")[0]) # If precursor charge ranges between 2:5, the fragment charges range from 1:4. # Get the precursor charge information from the idXML file - min_fragment_charge, max_fragment_charge = min_charge - 1, max(peptide.getHits()[0].getCharge() - 1, 1) + min_fragment_charge, max_fragment_charge = min_charge - 1, max( + peptide.getHits()[0].getCharge() - 1, 1 + ) # Define parameters for theoretical spectrum generation tsg = TheoreticalSpectrumGenerator() @@ -149,7 +153,10 @@ def __main__(): # Each peptide ID should only contain one hit in the FDR_filtered idXML IdXMLFile().load(args.filtered_idXML, protein_ids, peptide_ids) # Get the list of mzML files that have been merged together by IDmerger previously - filenames = [filename.decode("utf-8") for filename in protein_ids[0].getMetaValue("spectra_data")] + filenames = [ + filename.decode("utf-8") + for filename in protein_ids[0].getMetaValue("spectra_data") + ] # Define empty lists that collect all the necessary information, which is comprised in DataFrames ions = [] spectra_mz = [] @@ -177,10 +184,17 @@ def __main__(): # Iterate over the FDR filtered peptideIDs for peptide_id in peptide_ids: # Check if the PeptideHit originates from the current mzML file - if file.split("/")[-1] != filenames[peptide_id.getMetaValue("id_merge_index")]: + if ( + file.split("/")[-1] + != filenames[peptide_id.getMetaValue("id_merge_index")] + ): continue # Access raw spectrum via the spectrum native ID - spectrum = exp.getSpectrum(spectrum_lookup.findByNativeID(peptide_id.getMetaValue("spectrum_reference"))) + spectrum = exp.getSpectrum( + spectrum_lookup.findByNativeID( + peptide_id.getMetaValue("spectrum_reference") + ) + ) # Save mz and intensities of all peaks to comprise them later in a DataFrame spectrum_mz, spectrum_intensities = spectrum.get_peaks() spectra_mz.append(spectrum_mz) @@ -188,7 +202,11 @@ def __main__(): sequence = peptide_id.getHits()[0].getSequence() spectra_peptides.append(np.repeat(sequence, len(spectrum_mz))) is_matching_ion_peptide = np.repeat(False, len(spectrum_mz)) - spectra_nativeIDs.append(np.repeat(peptide_id.getMetaValue("spectrum_reference"), len(spectrum_mz))) + spectra_nativeIDs.append( + np.repeat( + peptide_id.getMetaValue("spectrum_reference"), len(spectrum_mz) + ) + ) # Generate theoretical spectrum of peptide hit theo_spectrum = generate_theoretical_spectrum(peptide_id, args) # Align both spectra @@ -215,7 +233,9 @@ def __main__(): is_matching_ion.append(is_matching_ion_peptide) - spectra_filename.append(np.repeat(file, len(flatten(spectra_mz)) - len(flatten(spectra_filename)))) + spectra_filename.append( + np.repeat(file, len(flatten(spectra_mz)) - len(flatten(spectra_filename))) + ) # Save information of matching ions matching_ions = pd.DataFrame.from_records( diff --git a/bin/markdown_to_html.py b/bin/markdown_to_html.py index 06bc6b10..168daee6 100755 --- a/bin/markdown_to_html.py +++ b/bin/markdown_to_html.py @@ -12,7 +12,14 @@ def convert_markdown(in_fn): input_md = io.open(in_fn, mode="r", encoding="utf-8").read() html = markdown.markdown( "[TOC]\n" + input_md, - extensions=["pymdownx.extra", "pymdownx.b64", "pymdownx.highlight", "pymdownx.emoji", "pymdownx.tilde", "toc"], + extensions=[ + "pymdownx.extra", + "pymdownx.b64", + "pymdownx.highlight", + "pymdownx.emoji", + "pymdownx.tilde", + "toc", + ], extension_configs={ "pymdownx.b64": {"base_path": os.path.dirname(in_fn)}, "pymdownx.highlight": {"noclasses": True}, @@ -74,9 +81,18 @@ def wrap_html(contents): def parse_args(args=None): parser = argparse.ArgumentParser() - parser.add_argument("mdfile", type=argparse.FileType("r"), nargs="?", help="File to convert. Defaults to stdin.") parser.add_argument( - "-o", "--out", type=argparse.FileType("w"), default=sys.stdout, help="Output file name. Defaults to stdout." + "mdfile", + type=argparse.FileType("r"), + nargs="?", + help="File to convert. Defaults to stdin.", + ) + parser.add_argument( + "-o", + "--out", + type=argparse.FileType("w"), + default=sys.stdout, + help="Output file name. Defaults to stdout.", ) return parser.parse_args(args) diff --git a/bin/mhcflurry_neoepitope_binding_prediction.py b/bin/mhcflurry_neoepitope_binding_prediction.py index 31dd403a..7de23c98 100755 --- a/bin/mhcflurry_neoepitope_binding_prediction.py +++ b/bin/mhcflurry_neoepitope_binding_prediction.py @@ -39,7 +39,9 @@ for allele in unsupported_alleles: LOG.warning("Allele: " + allele + " is not supported by MHCFlurry!") if not alleles: - LOG.warning("Submitted alleles are not supported or formatting of input.tsv is not correct!") + LOG.warning( + "Submitted alleles are not supported or formatting of input.tsv is not correct!" + ) flatten = lambda l: [item for sublist in l for item in sublist] # read identified peptides @@ -51,7 +53,9 @@ # call mhcflurry for allele in alleles: predictor = Class1AffinityPredictor.load() - df_pred = predictor.predict_to_dataframe(allele=allele, peptides=seqs_to_geneID.keys()) + df_pred = predictor.predict_to_dataframe( + allele=allele, peptides=seqs_to_geneID.keys() + ) df_pred.insert(1, "geneID", pd.Series(np.array(seqs_to_geneID.values()))) df_pred.to_csv(allele + "_" + sys.argv[-1]) else: diff --git a/bin/mhcflurry_predict_mztab.py b/bin/mhcflurry_predict_mztab.py index a2b165b8..c2f25779 100755 --- a/bin/mhcflurry_predict_mztab.py +++ b/bin/mhcflurry_predict_mztab.py @@ -36,7 +36,13 @@ def parse_mztab(identified_peptides_file): content = line.split("\t") seq = content[1] geneID = content[2] - if not "U" in seq and not "X" in seq and not "Z" in seq and not "J" in seq and not "B" in seq: + if ( + not "U" in seq + and not "X" in seq + and not "Z" in seq + and not "J" in seq + and not "B" in seq + ): seq_geneIDs[seq] = geneID return seq_geneIDs @@ -64,7 +70,9 @@ def parse_mztab(identified_peptides_file): for allele in unsupported_alleles: LOG.warning("Allele: " + allele + " is not supported by MHCFlurry!") if not alleles: - LOG.warning("Submitted alleles are not supported or formatting of input.tsv is not correct!") + LOG.warning( + "Submitted alleles are not supported or formatting of input.tsv is not correct!" + ) # read identified peptides seqs_to_geneID = parse_mztab(sys.argv[-2]) @@ -73,7 +81,9 @@ def parse_mztab(identified_peptides_file): # call mhcflurry for allele in alleles: predictor = Class1AffinityPredictor.load() - df_pred = predictor.predict_to_dataframe(allele=allele, peptides=seqs_to_geneID.keys()) + df_pred = predictor.predict_to_dataframe( + allele=allele, peptides=seqs_to_geneID.keys() + ) df_pred.insert(1, "geneID", pd.Series(np.array(seqs_to_geneID.values()))) df_pred.to_csv(allele + "_" + sys.argv[-1]) else: diff --git a/bin/mhcflurry_predict_mztab_for_filtering.py b/bin/mhcflurry_predict_mztab_for_filtering.py index f5bd9e51..d9e6641a 100755 --- a/bin/mhcflurry_predict_mztab_for_filtering.py +++ b/bin/mhcflurry_predict_mztab_for_filtering.py @@ -38,7 +38,9 @@ for allele in unsupported_alleles: LOG.warning("Allele: " + allele + " is not supported by MHCFlurry!") if not alleles: - LOG.warning("Submitted alleles are not supported or formatting of input.tsv is not correct!") + LOG.warning( + "Submitted alleles are not supported or formatting of input.tsv is not correct!" + ) # read identified peptides with q-value < threshold @@ -52,12 +54,22 @@ mztab = open(sys.argv[-2]) mztab_read = mztab.readlines() mztab.close() -seqs = [l.split()[1] for l in mztab_read if l.startswith("PSM") if l.split()[1] not in seqs_new_smaller_qval] +seqs = [ + l.split()[1] + for l in mztab_read + if l.startswith("PSM") + if l.split()[1] not in seqs_new_smaller_qval +] seqs_new_greater_qval = list(set(seqs)) seqs_new_greater_qval = [ s for s in seqs_new_greater_qval - if 7 < len(s) < 13 and not "U" in s and not "X" in s and not "Z" in s and not "J" in s and not "B" in s + if 7 < len(s) < 13 + and not "U" in s + and not "X" in s + and not "Z" in s + and not "J" in s + and not "B" in s ] # call mhcflurry @@ -66,8 +78,12 @@ for allele in alleles: print(allele) predictor = Class1AffinityPredictor.load() - df_pred = predictor.predict_to_dataframe(allele=allele, peptides=seqs_new_greater_qval) - seqs_filtered += df_pred[df_pred["prediction"] <= float(sys.argv[-5])]["peptide"].values.tolist() + df_pred = predictor.predict_to_dataframe( + allele=allele, peptides=seqs_new_greater_qval + ) + seqs_filtered += df_pred[df_pred["prediction"] <= float(sys.argv[-5])][ + "peptide" + ].values.tolist() # merge sequence lists and append decoys seqs_new_all = list(set(seqs_new_smaller_qval + seqs_filtered)) @@ -75,9 +91,13 @@ # write idXML for filtering op = open(sys.argv[-1], "w") -op.write('' + "\n") +op.write( + '' + "\n" +) for pep in seqs_new_all: - op.write("\t\t\t" + '' + "\n") + op.write( + "\t\t\t" + '' + "\n" + ) op.write("\t\t\t" + "" + "\n") op.write("" + "\n") op.close() diff --git a/bin/mhcnuggets_predict_peptides.py b/bin/mhcnuggets_predict_peptides.py index d4ae30ee..11ccc849 100755 --- a/bin/mhcnuggets_predict_peptides.py +++ b/bin/mhcnuggets_predict_peptides.py @@ -156,7 +156,9 @@ def convert_alleles_mhcnuggets_format(alleles): def parse_alleles(allele_input): alleles = allele_input.split(";") - supp_alleles = convert_alleles_mhcnuggets_format(list(set(alleles).intersection(supported_alleles_class_2))) + supp_alleles = convert_alleles_mhcnuggets_format( + list(set(alleles).intersection(supported_alleles_class_2)) + ) return supp_alleles @@ -176,7 +178,12 @@ def main(): supp_alleles = parse_alleles(args.alleles) for allele in supp_alleles: - predict(class_="II", peptides_path=args.peptides, mhc=allele, output=allele + args.output) + predict( + class_="II", + peptides_path=args.peptides, + mhc=allele, + output=allele + args.output, + ) else: op = open("predicted_neoepitopes_class_2", "w") diff --git a/bin/postprocess_neoepitopes_mhcnuggets.py b/bin/postprocess_neoepitopes_mhcnuggets.py index 5e4e0acc..48257779 100755 --- a/bin/postprocess_neoepitopes_mhcnuggets.py +++ b/bin/postprocess_neoepitopes_mhcnuggets.py @@ -17,9 +17,13 @@ def main(): - model = argparse.ArgumentParser(description="Postprocess Neoepitopes predicted by MHCNuggets") + model = argparse.ArgumentParser( + description="Postprocess Neoepitopes predicted by MHCNuggets" + ) - model.add_argument("-i", "--input", type=str, nargs="*", help="predicted class 2 neoepitopes") + model.add_argument( + "-i", "--input", type=str, nargs="*", help="predicted class 2 neoepitopes" + ) model.add_argument("-n", "--neoepitopes", type=str, help="neoepitopes file") diff --git a/bin/postprocess_peptides_mhcnuggets.py b/bin/postprocess_peptides_mhcnuggets.py index 68154f9c..1f8c5827 100755 --- a/bin/postprocess_peptides_mhcnuggets.py +++ b/bin/postprocess_peptides_mhcnuggets.py @@ -17,11 +17,17 @@ def main(): - model = argparse.ArgumentParser(description="Postprocess Neoepitopes predicted by MHCNuggets") + model = argparse.ArgumentParser( + description="Postprocess Neoepitopes predicted by MHCNuggets" + ) - model.add_argument("-i", "--input", type=str, nargs="*", help="predicted class 2 peptides") + model.add_argument( + "-i", "--input", type=str, nargs="*", help="predicted class 2 peptides" + ) - model.add_argument("-p", "--peptides_seq_ID", type=str, help="peptides to seq_ID csv file") + model.add_argument( + "-p", "--peptides_seq_ID", type=str, help="peptides to seq_ID csv file" + ) model.add_argument("-o", "--output", type=str, help="output file name") diff --git a/bin/preprocess_neoepitopes_mhcnuggets.py b/bin/preprocess_neoepitopes_mhcnuggets.py index 3c08b32a..9cea6a8b 100755 --- a/bin/preprocess_neoepitopes_mhcnuggets.py +++ b/bin/preprocess_neoepitopes_mhcnuggets.py @@ -36,12 +36,17 @@ def write_neoepitopes(neoepitopes, filepath): def main(): - model = argparse.ArgumentParser(description="Neoepitope preprocessing for mhcnuggets") + model = argparse.ArgumentParser( + description="Neoepitope preprocessing for mhcnuggets" + ) model.add_argument("-n", "--neoepitopes", type=str, help="neoepitopes input file") model.add_argument( - "-o", "--output", type=str, help="preprocess neoepitope file for subsequent mhcnuggets prediction" + "-o", + "--output", + type=str, + help="preprocess neoepitope file for subsequent mhcnuggets prediction", ) args = model.parse_args() diff --git a/bin/preprocess_peptides_mhcnuggets.py b/bin/preprocess_peptides_mhcnuggets.py index f67d1b34..02b7ad30 100755 --- a/bin/preprocess_peptides_mhcnuggets.py +++ b/bin/preprocess_peptides_mhcnuggets.py @@ -32,7 +32,13 @@ def parse_mztab(identified_peptides_file): content = line.split("\t") seq = content[1] geneID = content[2] - if not "U" in seq and not "X" in seq and not "Z" in seq and not "J" in seq and not "B" in seq: + if ( + not "U" in seq + and not "X" in seq + and not "Z" in seq + and not "J" in seq + and not "B" in seq + ): seq_geneIDs[seq] = geneID return seq_geneIDs diff --git a/bin/resolve_neoepitopes.py b/bin/resolve_neoepitopes.py index 5f30ab70..5748601a 100755 --- a/bin/resolve_neoepitopes.py +++ b/bin/resolve_neoepitopes.py @@ -56,7 +56,13 @@ def parse_mztab(identified_peptides_file): content = line.split("\t") seq = content[1] geneID = content[2] - if not "U" in seq and not "X" in seq and not "Z" in seq and not "J" in seq and not "B" in seq: + if ( + not "U" in seq + and not "X" in seq + and not "Z" in seq + and not "J" in seq + and not "B" in seq + ): seq_geneIDs[seq] = geneID return seq_geneIDs @@ -122,7 +128,12 @@ def write_found_neoepitopes(filepath, found_neoepitopes, file_format="csv"): if file_format == "pep": with open(filepath + "." + file_format, "w") as f: f.write("Peptide sequence" + "\t" + "geneID") - f.write("\n".join(str(seq) + "\t" + str(geneID) for seq, geneID in found_neoepitopes.items())) + f.write( + "\n".join( + str(seq) + "\t" + str(geneID) + for seq, geneID in found_neoepitopes.items() + ) + ) elif file_format == "json": json.dump(found_neoepitopes, open(filepath + "." + file_format, "w")) elif file_format == "csv": @@ -137,7 +148,9 @@ def write_found_neoepitopes(filepath, found_neoepitopes, file_format="csv"): f.write(str(found_neoepitopes)) f.close() else: - LOG.error("Could not write found neoepitopes. Please specify one of the file formats json, csv or raw.") + LOG.error( + "Could not write found neoepitopes. Please specify one of the file formats json, csv or raw." + ) def main(): @@ -145,13 +158,23 @@ def main(): description="Neoepitope resolvement from mztab and possible vcf determined neoepitopes." ) - model.add_argument("-n", "--neoepitopes", type=str, help="All possible predicted neoepitopes") + model.add_argument( + "-n", "--neoepitopes", type=str, help="All possible predicted neoepitopes" + ) model.add_argument("-m", "--mztab", type=str, help="Path to mztab file") - model.add_argument("-f", "--file_format", type=str, default="csv", help="File format for output file") + model.add_argument( + "-f", + "--file_format", + type=str, + default="csv", + help="File format for output file", + ) - model.add_argument("-o", "--output", type=str, required=True, help="Output file path") + model.add_argument( + "-o", "--output", type=str, required=True, help="Output file path" + ) args = model.parse_args() @@ -160,9 +183,18 @@ def main(): identified_peptides_to_geneIDs = parse_mztab(args.mztab) # build the intersection of all found epitopes and possible neoepitopes - found_neoepitopes = list(set(predicted_vcf_neoepitopes) & set(identified_peptides_to_geneIDs.keys())) - LOG.info(str(len(found_neoepitopes)) + ' Neoepitopes were found. Examine "found_neoepitopes.csv" for details.') - found_neoepitopes_to_geneIDs = {k: v for k, v in identified_peptides_to_geneIDs.items() if k in found_neoepitopes} + found_neoepitopes = list( + set(predicted_vcf_neoepitopes) & set(identified_peptides_to_geneIDs.keys()) + ) + LOG.info( + str(len(found_neoepitopes)) + + ' Neoepitopes were found. Examine "found_neoepitopes.csv" for details.' + ) + found_neoepitopes_to_geneIDs = { + k: v + for k, v in identified_peptides_to_geneIDs.items() + if k in found_neoepitopes + } write_found_neoepitopes(args.output, found_neoepitopes_to_geneIDs, args.file_format) diff --git a/bin/variants2fasta.py b/bin/variants2fasta.py index b1b900da..8bda4ef9 100755 --- a/bin/variants2fasta.py +++ b/bin/variants2fasta.py @@ -79,7 +79,9 @@ def get_type(ref, alt): if l.startswith("#") or l.strip() == "": continue - chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split("\t")[:8] + chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split( + "\t" + )[:8] coding = {} isSynonymous = False @@ -107,7 +109,9 @@ def get_type(ref, alt): # pass every other feature type except Transcript (RegulatoryFeature, MotifFeature.) # pass genes that are uninterresting for us - if transcript_type != "Transcript" or (HGNC_ID not in gene_filter and gene_filter): + if transcript_type != "Transcript" or ( + HGNC_ID not in gene_filter and gene_filter + ): continue # pass all intronic and other mutations that do not directly influence the protein sequence @@ -126,7 +130,9 @@ def get_type(ref, alt): ) # is variant synonymous? - isSynonymous = any(t == "synonymous_variant" for t in var_type.split("&")) + isSynonymous = any( + t == "synonymous_variant" for t in var_type.split("&") + ) if coding: vars.append( Variant( @@ -145,9 +151,13 @@ def get_type(ref, alt): def main(): - model = argparse.ArgumentParser(description="Neoepitope protein fasta generation from variant vcf") + model = argparse.ArgumentParser( + description="Neoepitope protein fasta generation from variant vcf" + ) - model.add_argument("-v", "--vcf", type=str, default=None, help="Path to the vcf input file") + model.add_argument( + "-v", "--vcf", type=str, default=None, help="Path to the vcf input file" + ) model.add_argument( "-t", @@ -158,10 +168,16 @@ def main(): help="Type of annotation tool used (Variant Effect Predictor, ANNOVAR exonic gene annotation, SnpEff)", ) - model.add_argument("-f", "--fasta_ref", type=str, default=None, help="Path to the fasta input file") + model.add_argument( + "-f", "--fasta_ref", type=str, default=None, help="Path to the fasta input file" + ) model.add_argument( - "-p", "--proteins", type=str, default=None, help="Path to the protein ID input file (in HGNC-ID)" + "-p", + "--proteins", + type=str, + default=None, + help="Path to the protein ID input file (in HGNC-ID)", ) model.add_argument( @@ -173,21 +189,30 @@ def main(): ) model.add_argument( - "-fINDEL", "--filterINDEL", action="store_true", help="Filter insertions and deletions (including frameshifts)" + "-fINDEL", + "--filterINDEL", + action="store_true", + help="Filter insertions and deletions (including frameshifts)", ) - model.add_argument("-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs") + model.add_argument( + "-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs" + ) model.add_argument("-fSNP", "--filterSNP", action="store_true", help="Filter SNPs") - model.add_argument("-o", "--output", type=str, required=True, help="Path to the output file") + model.add_argument( + "-o", "--output", type=str, required=True, help="Path to the output file" + ) args = model.parse_args() martDB = MartsAdapter(biomart=MARTDBURL[args.reference.upper()]) if args.vcf is None: - sys.stderr.write("At least a vcf file or a protein id file has to be provided.\n") + sys.stderr.write( + "At least a vcf file or a protein id file has to be provided.\n" + ) return -1 # if vcf file is given: generate variants and filter them if HGNC IDs ar given @@ -215,19 +240,31 @@ def main(): if args.filterINDEL: variants = filter( lambda x: x.type - not in [VariationType.INS, VariationType.DEL, VariationType.FSDEL, VariationType.FSINS], + not in [ + VariationType.INS, + VariationType.DEL, + VariationType.FSDEL, + VariationType.FSINS, + ], variants, ) if args.filterFSINDEL: - variants = filter(lambda x: x.type not in [VariationType.FSDEL, VariationType.FSINS], variants) + variants = filter( + lambda x: x.type not in [VariationType.FSDEL, VariationType.FSINS], + variants, + ) if not variants: - sys.stderr.write("No variants left after filtering. Please refine your filtering criteria.\n") + sys.stderr.write( + "No variants left after filtering. Please refine your filtering criteria.\n" + ) return -1 # generate transcripts - transcripts = generate_transcripts_from_variants(variants, martDB, EIdentifierTypes.ENSEMBL) + transcripts = generate_transcripts_from_variants( + variants, martDB, EIdentifierTypes.ENSEMBL + ) # generate proteins proteins = generate_proteins_from_transcripts(transcripts) @@ -251,7 +288,9 @@ def main(): op.write(concat) else: - sys.stderr.write("At least a vcf file or a protein id file has to be provided.\n") + sys.stderr.write( + "At least a vcf file or a protein id file has to be provided.\n" + ) return -1 return 0 diff --git a/bin/vcf_neoepitope_predictor.py b/bin/vcf_neoepitope_predictor.py index b4227d23..530bc3bc 100755 --- a/bin/vcf_neoepitope_predictor.py +++ b/bin/vcf_neoepitope_predictor.py @@ -131,7 +131,9 @@ def get_type(ref, alt): if l.startswith("#") or l.strip() == "": continue - chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split("\t")[:8] + chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split( + "\t" + )[:8] coding = {} is_synonymous = False @@ -158,12 +160,18 @@ def get_type(ref, alt): aa_mutation, ) = co.strip().split("|")[:16] except ValueError: - LOG.warning("INFO field in different format in line: {}, skipping...".format(str(i))) + LOG.warning( + "INFO field in different format in line: {}, skipping...".format( + str(i) + ) + ) continue # pass every other feature type except Transcript (RegulatoryFeature, MotifFeature.) # pass genes that are uninteresting for us - if transcript_type != "Transcript" or (gene not in gene_filter and gene_filter): + if transcript_type != "Transcript" or ( + gene not in gene_filter and gene_filter + ): continue # pass all intronic and other mutations that do not directly influence the protein sequence @@ -181,7 +189,9 @@ def get_type(ref, alt): geneID=gene, ) # is variant synonymous? - is_synonymous = any(t == "synonymous_variant" for t in var_type.split("&")) + is_synonymous = any( + t == "synonymous_variant" for t in var_type.split("&") + ) if coding: vars.append( @@ -201,7 +211,9 @@ def get_type(ref, alt): def main(): - model = argparse.ArgumentParser(description="Neoepitope prediction for TargetInspector.") + model = argparse.ArgumentParser( + description="Neoepitope prediction for TargetInspector." + ) model.add_argument( "-m", @@ -212,7 +224,9 @@ def main(): help="The name of the prediction method", ) - model.add_argument("-v", "--vcf", type=str, default=None, help="Path to the vcf input file") + model.add_argument( + "-v", "--vcf", type=str, default=None, help="Path to the vcf input file" + ) model.add_argument( "-t", @@ -224,19 +238,35 @@ def main(): ) model.add_argument( - "-p", "--proteins", type=str, default=None, help="Path to the protein ID input file (in HGNC-ID)" + "-p", + "--proteins", + type=str, + default=None, + help="Path to the protein ID input file (in HGNC-ID)", ) model.add_argument( - "-minl", "--peptide_min_length", type=int, default=8, help="Minimum peptide length for epitope prediction" + "-minl", + "--peptide_min_length", + type=int, + default=8, + help="Minimum peptide length for epitope prediction", ) model.add_argument( - "-maxl", "--peptide_max_length", type=int, default=12, help="Maximum peptide length for epitope prediction" + "-maxl", + "--peptide_max_length", + type=int, + default=12, + help="Maximum peptide length for epitope prediction", ) model.add_argument( - "-a", "--alleles", type=str, required=True, help="Path to the allele file (one per line in new nomenclature)" + "-a", + "--alleles", + type=str, + required=True, + help="Path to the allele file (one per line in new nomenclature)", ) model.add_argument( @@ -248,18 +278,27 @@ def main(): ) model.add_argument( - "-fINDEL", "--filterINDEL", action="store_true", help="Filter insertions and deletions (including frameshifts)" + "-fINDEL", + "--filterINDEL", + action="store_true", + help="Filter insertions and deletions (including frameshifts)", ) - model.add_argument("-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs") + model.add_argument( + "-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs" + ) model.add_argument("-fSNP", "--filterSNP", action="store_true", help="Filter SNPs") model.add_argument("-etk", "--etk", action="store_true", help=argparse.SUPPRESS) - model.add_argument("-bind", "--predict_bindings", action="store_true", help="Predict bindings") + model.add_argument( + "-bind", "--predict_bindings", action="store_true", help="Predict bindings" + ) - model.add_argument("-o", "--output", type=str, required=True, help="Path to the output file") + model.add_argument( + "-o", "--output", type=str, required=True, help="Path to the output file" + ) args = model.parse_args() @@ -267,7 +306,9 @@ def main(): transcript_to_genes = {} if args.vcf is None and args.proteins is None: - sys.stderr.write("At least a vcf file or a protein id file has to be provided.\n") + sys.stderr.write( + "At least a vcf file or a protein id file has to be provided.\n" + ) return -1 # if vcf file is given: generate variants and filter them if HGNC IDs ar given @@ -294,15 +335,25 @@ def main(): if args.filterINDEL: variants = filter( lambda x: x.type - not in [VariationType.INS, VariationType.DEL, VariationType.FSDEL, VariationType.FSINS], + not in [ + VariationType.INS, + VariationType.DEL, + VariationType.FSDEL, + VariationType.FSINS, + ], variants, ) if args.filterFSINDEL: - variants = filter(lambda x: x.type not in [VariationType.FSDEL, VariationType.FSINS], variants) + variants = filter( + lambda x: x.type not in [VariationType.FSDEL, VariationType.FSINS], + variants, + ) if not variants: - sys.stderr.write("No variants left after filtering. Please refine your filtering criteria.\n") + sys.stderr.write( + "No variants left after filtering. Please refine your filtering criteria.\n" + ) return -1 epitopes = [] @@ -311,7 +362,9 @@ def main(): prots = [ p for p in generate_proteins_from_transcripts( - generate_transcripts_from_variants(variants, martDB, EIdentifierTypes.ENSEMBL) + generate_transcripts_from_variants( + variants, martDB, EIdentifierTypes.ENSEMBL + ) ) ] for peplen in range(minlength, maxlength + 1): @@ -320,7 +373,11 @@ def main(): peptides_var = [x for x in peptide_gen] # remove peptides which are not 'variant relevant' - peptides = [x for x in peptides_var if any(x.get_variants_by_protein(y) for y in x.proteins.keys())] + peptides = [ + x + for x in peptides_var + if any(x.get_variants_by_protein(y) for y in x.proteins.keys()) + ] epitopes.extend(peptides) for v in variants: @@ -335,12 +392,20 @@ def main(): proteins = [] with open(args.proteins, "r") as f: for l in f: - ensembl_ids = martDB.get_ensembl_ids_from_id(l.strip(), type=EIdentifierTypes.HGNC)[0] - protein_seq = martDB.get_product_sequence(ensembl_ids[EAdapterFields.PROTID]) + ensembl_ids = martDB.get_ensembl_ids_from_id( + l.strip(), type=EIdentifierTypes.HGNC + )[0] + protein_seq = martDB.get_product_sequence( + ensembl_ids[EAdapterFields.PROTID] + ) if protein_seq is not None: transcript_to_genes[ensembl_ids[EAdapterFields.TRANSID]] = l.strip() proteins.append( - Protein(protein_seq, gene_id=l.strip(), transcript_id=ensembl_ids[EAdapterFields.TRANSID]) + Protein( + protein_seq, + gene_id=l.strip(), + transcript_id=ensembl_ids[EAdapterFields.TRANSID], + ) ) epitopes = [] for length in range(args.peptide_min_length, args.peptide_max_length): @@ -351,17 +416,30 @@ def main(): # predict bindings for all found neoepitopes if args.predict_bindings: - result = EpitopePredictorFactory(args.method).predict(epitopes, alleles=alleles.split(";")) + result = EpitopePredictorFactory(args.method).predict( + epitopes, alleles=alleles.split(";") + ) with open(args.output, "w") as f: alleles = result.columns var_column = " Variants" if args.vcf is not None else "" - f.write("Sequence\tMethod\t" + "\t".join(a.name for a in alleles) + "\tAntigen ID\t" + var_column + "\n") + f.write( + "Sequence\tMethod\t" + + "\t".join(a.name for a in alleles) + + "\tAntigen ID\t" + + var_column + + "\n" + ) for index, row in result.iterrows(): p = index[0] method = index[1] proteins = ",".join( - set([transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] for prot in p.get_all_proteins()]) + set( + [ + transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] + for prot in p.get_all_proteins() + ] + ) ) vars_str = "" @@ -370,7 +448,9 @@ def main(): set( prot_id.split(":FRED2")[0] + ":" - + ",".join(repr(v) for v in set(p.get_variants_by_protein(prot_id))) + + ",".join( + repr(v) for v in set(p.get_variants_by_protein(prot_id)) + ) for prot_id in p.proteins.iterkeys() if p.get_variants_by_protein(prot_id) ) @@ -397,12 +477,21 @@ def main(): proteins = " ".join( set( [ - transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] + transcript_to_genes[ + prot.transcript_id.split(":FRED2")[0] + ] for prot in p.get_all_proteins() ] ) ) - g.write(str(p) + "\t" + "\t".join("%.3f" % row[a] for a in alleles) + "\t" + proteins + "\n") + g.write( + str(p) + + "\t" + + "\t".join("%.3f" % row[a] for a in alleles) + + "\t" + + proteins + + "\n" + ) # don't predict bindings! # different output format! else: @@ -413,7 +502,12 @@ def main(): for epitope in epitopes: p = epitope proteins = ",".join( - set([transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] for prot in p.get_all_proteins()]) + set( + [ + transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] + for prot in p.get_all_proteins() + ] + ) ) vars_str = "" @@ -422,7 +516,9 @@ def main(): set( prot_id.split(":FRED2")[0] + ":" - + ",".join(repr(v) for v in set(p.get_variants_by_protein(prot_id))) + + ",".join( + repr(v) for v in set(p.get_variants_by_protein(prot_id)) + ) for prot_id in p.proteins.iterkeys() if p.get_variants_by_protein(prot_id) ) diff --git a/bin/vcf_reader.py b/bin/vcf_reader.py index 743ab03b..9e62a0f3 100755 --- a/bin/vcf_reader.py +++ b/bin/vcf_reader.py @@ -183,7 +183,9 @@ def read_vcf(filename, pass_only=True): isSynonymous = False coding = dict() types = [] - for annraw in record.INFO["ANN"]: # for each ANN only add a new coding! see GSvar + for annraw in record.INFO[ + "ANN" + ]: # for each ANN only add a new coding! see GSvar annots = annraw.split("|") ( obs, @@ -231,13 +233,25 @@ def read_vcf(filename, pass_only=True): if not prot_coding or "stop_gained" in a_mut_type: continue - coding[transcript_id] = MutationSyntax(transcript_id, ppos, tpos, trans_coding, prot_coding) + coding[transcript_id] = MutationSyntax( + transcript_id, ppos, tpos, trans_coding, prot_coding + ) transcript_ids.append(transcript_id) if coding: - pos, reference, alternative = get_fred2_annotation(vt, p, r, str(alt)) + pos, reference, alternative = get_fred2_annotation( + vt, p, r, str(alt) + ) var = Variant( - "line" + str(num), vt, c, pos, reference, alternative, coding, isHomozygous, isSynonymous + "line" + str(num), + vt, + c, + pos, + reference, + alternative, + coding, + isHomozygous, + isSynonymous, ) var.gene = gene var.log_metadata("vardbid", variation_dbid) @@ -254,7 +268,17 @@ def read_vcf(filename, pass_only=True): for tId, vs in transToVar.iteritems(): if len(vs) > 10: for v in vs: - vs_new = Variant(v.id, v.type, v.chrom, v.genomePos, v.ref, v.obs, v.coding, True, v.isSynonymous) + vs_new = Variant( + v.id, + v.type, + v.chrom, + v.genomePos, + v.ref, + v.obs, + v.coding, + True, + v.isSynonymous, + ) vs_new.gene = v.gene for m in ["vardbid"]: vs_new.log_metadata(m, v.get_metadata(m)) diff --git a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py b/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py index e55b8d43..7ee62bfe 100755 --- a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py +++ b/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py @@ -59,7 +59,9 @@ def main(): } with open("$versions") as f: - versions_by_process = yaml.load(f, Loader=yaml.BaseLoader) | versions_this_module + versions_by_process = ( + yaml.load(f, Loader=yaml.BaseLoader) | versions_this_module + ) # aggregate versions by the module name (derived from fully-qualified process name) versions_by_module = {} From ad407a5a4d974d9975228b8ef63851189bd741f4 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 09:26:23 +0200 Subject: [PATCH 023/126] Fixed linting changes --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 1aa58d34..502cdb78 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -641,7 +641,7 @@ "$ref": "#/definitions/mass_spectrometry_data_processing" }, { - "$ref": "#/definitions/fdr_scoring" + "$ref": "#/definitions/rescoring" }, { "$ref": "#/definitions/quantification_options" From a1b01058bf5d601386e10a77cd5543471950a175 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 09:34:40 +0200 Subject: [PATCH 024/126] Added newline at EOF --- conf/modules.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/modules.config b/conf/modules.config index 154b245a..66fcc46c 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -452,4 +452,4 @@ process { deeplc_add_sqr_rt_error = false deeplc_add_log_rt_error = false } -} \ No newline at end of file +} From a7998db02d3c503778158843c91c62332ef20018 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 09:35:02 +0200 Subject: [PATCH 025/126] Fixed mail template --- assets/email_template.html | 144 +++++++++++-------------------------- 1 file changed, 42 insertions(+), 102 deletions(-) diff --git a/assets/email_template.html b/assets/email_template.html index 6f7bddbc..55411550 100644 --- a/assets/email_template.html +++ b/assets/email_template.html @@ -1,113 +1,53 @@ - - - - + + + + - - nf-core/mhcquant Pipeline Report - - -
- + + nf-core/mhcquant Pipeline Report + + +
-

nf-core/mhcquant v${version}

-

Run Name: $runName

+ - <% if (!success){ out << """ -
-

nf-core/mhcquant execution completed unsuccessfully!

+

nf-core/mhcquant v${version}

+

Run Name: $runName

+ +<% if (!success){ + out << """ +
+

nf-core/mhcquant execution completed unsuccessfully!

The exit status of the task that caused the workflow execution to fail was: $exitStatus.

The full error message was:

- 
${errorReport}
-
- """ } else { out << """ -
+ 
${errorReport}
+
+ """ +} else { + out << """ +
nf-core/mhcquant execution completed successfully! -
- """ } %> +
+ """ +} +%> -

The workflow was completed at $dateComplete (duration: $duration)

-

The command used to launch the workflow was as follows:

- 
-$commandLine
+

The workflow was completed at $dateComplete (duration: $duration)

+

The command used to launch the workflow was as follows:

+
$commandLine
-

Pipeline Configuration:

- - - <% out << summary.collect{ k,v -> " - - - - - " }.join("\n") %> - -
- $k - - 
$v
-
+

Pipeline Configuration:

+ + + <% out << summary.collect{ k,v -> "" }.join("\n") %> + +
$k
$v
-

nf-core/mhcquant

-

https://github.com/nf-core/mhcquant

-
- +

nf-core/mhcquant

+

https://github.com/nf-core/mhcquant

+ +
+ + From 5537a84495bb783cf63f540e4ef5708e14051cc2 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 09:45:48 +0200 Subject: [PATCH 026/126] Python black --- bin/check_samplesheet.py | 12 +- bin/deeplc_cli.py | 32 ++--- bin/get_ion_annotations.py | 34 ++---- ...mhcflurry_neoepitope_binding_prediction.py | 8 +- bin/mhcflurry_predict_mztab.py | 16 +-- bin/mhcflurry_predict_mztab_for_filtering.py | 34 ++---- bin/mhcnuggets_predict_peptides.py | 4 +- bin/postprocess_neoepitopes_mhcnuggets.py | 8 +- bin/postprocess_peptides_mhcnuggets.py | 12 +- bin/preprocess_neoepitopes_mhcnuggets.py | 4 +- bin/preprocess_peptides_mhcnuggets.py | 8 +- bin/resolve_neoepitopes.py | 42 ++----- bin/variants2fasta.py | 48 ++------ bin/vcf_neoepitope_predictor.py | 111 ++++-------------- bin/vcf_reader.py | 12 +- .../templates/dumpsoftwareversions.py | 4 +- 16 files changed, 85 insertions(+), 304 deletions(-) diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index a5e062f1..583058a9 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -72,9 +72,7 @@ def validate_and_transform(self, row): def _validate_id(self, row): """Assert that the sample name exists and convert spaces to underscores.""" - assert row[ - self._id_col - ].isdigit(), "Make sure that the sample ID is an numeric value" + assert row[self._id_col].isdigit(), "Make sure that the sample ID is an numeric value" def _validate_sample(self, row): """Assert that the sample name exists and convert spaces to underscores.""" @@ -106,9 +104,7 @@ def validate_unique_samples(self): In addition to the validation, also rename the sample if more than one sample file combination exists. """ - assert len(self._seen) == len( - self.modified - ), "The pair of sample name and file must be unique." + assert len(self._seen) == len(self.modified), "The pair of sample name and file must be unique." if len({pair[0] for pair in self._seen}) < len(self._seen): counts = Counter(pair[0] for pair in self._seen) seen = Counter() @@ -180,9 +176,7 @@ def check_samplesheet(file_in, file_out): # Validate the existence of the expected header columns. if not required_columns.issubset(reader.fieldnames): req_cols = ", ".join(required_columns) - logger.critical( - f"The sample sheet **must** contain these column headers: {req_cols}." - ) + logger.critical(f"The sample sheet **must** contain these column headers: {req_cols}.") sys.exit(1) # Validate each row. checker = RowChecker() diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py index 08788f13..f969d2a7 100755 --- a/bin/deeplc_cli.py +++ b/bin/deeplc_cli.py @@ -12,9 +12,7 @@ from pyopenms import IdXMLFile from sklearn.preprocessing import MinMaxScaler -os.environ[ - "TF_CPP_MIN_LOG_LEVEL" -] = "3" # Set TensorFlow logging level to suppress warnings +os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3" # Set TensorFlow logging level to suppress warnings tf.get_logger().setLevel(logging.ERROR) # Filter out specific warnings # initate logger @@ -66,9 +64,7 @@ def generate_deeplc_input(peptide_ids: list) -> pd.DataFrame: for pos in range(0, sequence.size()): residue = sequence.getResidue(pos) if residue.isModified(): - hit_mods.append( - "|".join([str(pos + 1), residue.getModificationName()]) - ) + hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) if hit_mods == []: modifications = "" else: @@ -76,9 +72,7 @@ def generate_deeplc_input(peptide_ids: list) -> pd.DataFrame: data.append([unmodified_sequence, modifications, tr, x_corr, target_decoy]) - df_deeplc_input = pd.DataFrame( - data, columns=["seq", "modifications", "tr", "x_corr", "target_decoy"] - ) + df_deeplc_input = pd.DataFrame(data, columns=["seq", "modifications", "tr", "x_corr", "target_decoy"]) return df_deeplc_input @@ -131,9 +125,7 @@ def generate_calibration_df(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: return calibration_df.copy() -def generate_calibration_df_with_RT_bins( - df: pd.DataFrame, num_bins: int -) -> pd.DataFrame: +def generate_calibration_df_with_RT_bins(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: """ Generates a pandas DataFrame containing calibration peptides for DeepLC. The input DataFrame is sorted by measured retention time and sliced into bins of equal retention time. @@ -247,9 +239,7 @@ def add_rt_error( for pos in range(0, sequence.size()): residue = sequence.getResidue(pos) if residue.isModified(): - hit_mods.append( - "|".join([str(pos + 1), residue.getModificationName()]) - ) + hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) if hit_mods == []: modifications = "" else: @@ -303,9 +293,7 @@ def add_rt_error( is_flag=True, help="add squared RT prediction errors to idXML (default if nothing is selected)", ) -@click.option( - "--add_log_rt_error", is_flag=True, help="add log RT prediction errors to idXML" -) +@click.option("--add_log_rt_error", is_flag=True, help="add log RT prediction errors to idXML") @click.option( "--debug", is_flag=True, @@ -331,9 +319,7 @@ def main( protein_ids, peptide_ids = parse_idxml(input) if len(peptide_ids) <= calibration_bins: - LOG.info( - "Number of peptide hits is smaller than calibration bins. Skipping deeplc prediction." - ) + LOG.info("Number of peptide hits is smaller than calibration bins. Skipping deeplc prediction.") IdXMLFile().store(output, protein_ids, peptide_ids) return 0 @@ -343,9 +329,7 @@ def main( # Run DeepLC if calibration_mode == "rt_bin": LOG.info("Run DeepLC with RT bin calibration") - calibration_df = generate_calibration_df_with_RT_bins( - df_deeplc_input, calibration_bins - ) + calibration_df = generate_calibration_df_with_RT_bins(df_deeplc_input, calibration_bins) if debug: calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) diff --git a/bin/get_ion_annotations.py b/bin/get_ion_annotations.py index 1a635d5f..35bffff0 100755 --- a/bin/get_ion_annotations.py +++ b/bin/get_ion_annotations.py @@ -94,9 +94,7 @@ def parse_arguments() -> Tuple[argparse.ArgumentParser, argparse.Namespace]: return parser, args -def generate_theoretical_spectrum( - peptide: PeptideIdentification, args: argparse.Namespace -) -> MSSpectrum: +def generate_theoretical_spectrum(peptide: PeptideIdentification, args: argparse.Namespace) -> MSSpectrum: """ Purpose: Generate theoretical spectrum based on PeptideIdentification Output: Theoretical spectrum of input peptide @@ -105,9 +103,7 @@ def generate_theoretical_spectrum( min_charge = int(args.precursor_charge.split(":")[0]) # If precursor charge ranges between 2:5, the fragment charges range from 1:4. # Get the precursor charge information from the idXML file - min_fragment_charge, max_fragment_charge = min_charge - 1, max( - peptide.getHits()[0].getCharge() - 1, 1 - ) + min_fragment_charge, max_fragment_charge = min_charge - 1, max(peptide.getHits()[0].getCharge() - 1, 1) # Define parameters for theoretical spectrum generation tsg = TheoreticalSpectrumGenerator() @@ -153,10 +149,7 @@ def __main__(): # Each peptide ID should only contain one hit in the FDR_filtered idXML IdXMLFile().load(args.filtered_idXML, protein_ids, peptide_ids) # Get the list of mzML files that have been merged together by IDmerger previously - filenames = [ - filename.decode("utf-8") - for filename in protein_ids[0].getMetaValue("spectra_data") - ] + filenames = [filename.decode("utf-8") for filename in protein_ids[0].getMetaValue("spectra_data")] # Define empty lists that collect all the necessary information, which is comprised in DataFrames ions = [] spectra_mz = [] @@ -184,17 +177,10 @@ def __main__(): # Iterate over the FDR filtered peptideIDs for peptide_id in peptide_ids: # Check if the PeptideHit originates from the current mzML file - if ( - file.split("/")[-1] - != filenames[peptide_id.getMetaValue("id_merge_index")] - ): + if file.split("/")[-1] != filenames[peptide_id.getMetaValue("id_merge_index")]: continue # Access raw spectrum via the spectrum native ID - spectrum = exp.getSpectrum( - spectrum_lookup.findByNativeID( - peptide_id.getMetaValue("spectrum_reference") - ) - ) + spectrum = exp.getSpectrum(spectrum_lookup.findByNativeID(peptide_id.getMetaValue("spectrum_reference"))) # Save mz and intensities of all peaks to comprise them later in a DataFrame spectrum_mz, spectrum_intensities = spectrum.get_peaks() spectra_mz.append(spectrum_mz) @@ -202,11 +188,7 @@ def __main__(): sequence = peptide_id.getHits()[0].getSequence() spectra_peptides.append(np.repeat(sequence, len(spectrum_mz))) is_matching_ion_peptide = np.repeat(False, len(spectrum_mz)) - spectra_nativeIDs.append( - np.repeat( - peptide_id.getMetaValue("spectrum_reference"), len(spectrum_mz) - ) - ) + spectra_nativeIDs.append(np.repeat(peptide_id.getMetaValue("spectrum_reference"), len(spectrum_mz))) # Generate theoretical spectrum of peptide hit theo_spectrum = generate_theoretical_spectrum(peptide_id, args) # Align both spectra @@ -233,9 +215,7 @@ def __main__(): is_matching_ion.append(is_matching_ion_peptide) - spectra_filename.append( - np.repeat(file, len(flatten(spectra_mz)) - len(flatten(spectra_filename))) - ) + spectra_filename.append(np.repeat(file, len(flatten(spectra_mz)) - len(flatten(spectra_filename)))) # Save information of matching ions matching_ions = pd.DataFrame.from_records( diff --git a/bin/mhcflurry_neoepitope_binding_prediction.py b/bin/mhcflurry_neoepitope_binding_prediction.py index 7de23c98..31dd403a 100755 --- a/bin/mhcflurry_neoepitope_binding_prediction.py +++ b/bin/mhcflurry_neoepitope_binding_prediction.py @@ -39,9 +39,7 @@ for allele in unsupported_alleles: LOG.warning("Allele: " + allele + " is not supported by MHCFlurry!") if not alleles: - LOG.warning( - "Submitted alleles are not supported or formatting of input.tsv is not correct!" - ) + LOG.warning("Submitted alleles are not supported or formatting of input.tsv is not correct!") flatten = lambda l: [item for sublist in l for item in sublist] # read identified peptides @@ -53,9 +51,7 @@ # call mhcflurry for allele in alleles: predictor = Class1AffinityPredictor.load() - df_pred = predictor.predict_to_dataframe( - allele=allele, peptides=seqs_to_geneID.keys() - ) + df_pred = predictor.predict_to_dataframe(allele=allele, peptides=seqs_to_geneID.keys()) df_pred.insert(1, "geneID", pd.Series(np.array(seqs_to_geneID.values()))) df_pred.to_csv(allele + "_" + sys.argv[-1]) else: diff --git a/bin/mhcflurry_predict_mztab.py b/bin/mhcflurry_predict_mztab.py index c2f25779..a2b165b8 100755 --- a/bin/mhcflurry_predict_mztab.py +++ b/bin/mhcflurry_predict_mztab.py @@ -36,13 +36,7 @@ def parse_mztab(identified_peptides_file): content = line.split("\t") seq = content[1] geneID = content[2] - if ( - not "U" in seq - and not "X" in seq - and not "Z" in seq - and not "J" in seq - and not "B" in seq - ): + if not "U" in seq and not "X" in seq and not "Z" in seq and not "J" in seq and not "B" in seq: seq_geneIDs[seq] = geneID return seq_geneIDs @@ -70,9 +64,7 @@ def parse_mztab(identified_peptides_file): for allele in unsupported_alleles: LOG.warning("Allele: " + allele + " is not supported by MHCFlurry!") if not alleles: - LOG.warning( - "Submitted alleles are not supported or formatting of input.tsv is not correct!" - ) + LOG.warning("Submitted alleles are not supported or formatting of input.tsv is not correct!") # read identified peptides seqs_to_geneID = parse_mztab(sys.argv[-2]) @@ -81,9 +73,7 @@ def parse_mztab(identified_peptides_file): # call mhcflurry for allele in alleles: predictor = Class1AffinityPredictor.load() - df_pred = predictor.predict_to_dataframe( - allele=allele, peptides=seqs_to_geneID.keys() - ) + df_pred = predictor.predict_to_dataframe(allele=allele, peptides=seqs_to_geneID.keys()) df_pred.insert(1, "geneID", pd.Series(np.array(seqs_to_geneID.values()))) df_pred.to_csv(allele + "_" + sys.argv[-1]) else: diff --git a/bin/mhcflurry_predict_mztab_for_filtering.py b/bin/mhcflurry_predict_mztab_for_filtering.py index d9e6641a..f5bd9e51 100755 --- a/bin/mhcflurry_predict_mztab_for_filtering.py +++ b/bin/mhcflurry_predict_mztab_for_filtering.py @@ -38,9 +38,7 @@ for allele in unsupported_alleles: LOG.warning("Allele: " + allele + " is not supported by MHCFlurry!") if not alleles: - LOG.warning( - "Submitted alleles are not supported or formatting of input.tsv is not correct!" - ) + LOG.warning("Submitted alleles are not supported or formatting of input.tsv is not correct!") # read identified peptides with q-value < threshold @@ -54,22 +52,12 @@ mztab = open(sys.argv[-2]) mztab_read = mztab.readlines() mztab.close() -seqs = [ - l.split()[1] - for l in mztab_read - if l.startswith("PSM") - if l.split()[1] not in seqs_new_smaller_qval -] +seqs = [l.split()[1] for l in mztab_read if l.startswith("PSM") if l.split()[1] not in seqs_new_smaller_qval] seqs_new_greater_qval = list(set(seqs)) seqs_new_greater_qval = [ s for s in seqs_new_greater_qval - if 7 < len(s) < 13 - and not "U" in s - and not "X" in s - and not "Z" in s - and not "J" in s - and not "B" in s + if 7 < len(s) < 13 and not "U" in s and not "X" in s and not "Z" in s and not "J" in s and not "B" in s ] # call mhcflurry @@ -78,12 +66,8 @@ for allele in alleles: print(allele) predictor = Class1AffinityPredictor.load() - df_pred = predictor.predict_to_dataframe( - allele=allele, peptides=seqs_new_greater_qval - ) - seqs_filtered += df_pred[df_pred["prediction"] <= float(sys.argv[-5])][ - "peptide" - ].values.tolist() + df_pred = predictor.predict_to_dataframe(allele=allele, peptides=seqs_new_greater_qval) + seqs_filtered += df_pred[df_pred["prediction"] <= float(sys.argv[-5])]["peptide"].values.tolist() # merge sequence lists and append decoys seqs_new_all = list(set(seqs_new_smaller_qval + seqs_filtered)) @@ -91,13 +75,9 @@ # write idXML for filtering op = open(sys.argv[-1], "w") -op.write( - '' + "\n" -) +op.write('' + "\n") for pep in seqs_new_all: - op.write( - "\t\t\t" + '' + "\n" - ) + op.write("\t\t\t" + '' + "\n") op.write("\t\t\t" + "" + "\n") op.write("" + "\n") op.close() diff --git a/bin/mhcnuggets_predict_peptides.py b/bin/mhcnuggets_predict_peptides.py index 11ccc849..724e89b3 100755 --- a/bin/mhcnuggets_predict_peptides.py +++ b/bin/mhcnuggets_predict_peptides.py @@ -156,9 +156,7 @@ def convert_alleles_mhcnuggets_format(alleles): def parse_alleles(allele_input): alleles = allele_input.split(";") - supp_alleles = convert_alleles_mhcnuggets_format( - list(set(alleles).intersection(supported_alleles_class_2)) - ) + supp_alleles = convert_alleles_mhcnuggets_format(list(set(alleles).intersection(supported_alleles_class_2))) return supp_alleles diff --git a/bin/postprocess_neoepitopes_mhcnuggets.py b/bin/postprocess_neoepitopes_mhcnuggets.py index 48257779..5e4e0acc 100755 --- a/bin/postprocess_neoepitopes_mhcnuggets.py +++ b/bin/postprocess_neoepitopes_mhcnuggets.py @@ -17,13 +17,9 @@ def main(): - model = argparse.ArgumentParser( - description="Postprocess Neoepitopes predicted by MHCNuggets" - ) + model = argparse.ArgumentParser(description="Postprocess Neoepitopes predicted by MHCNuggets") - model.add_argument( - "-i", "--input", type=str, nargs="*", help="predicted class 2 neoepitopes" - ) + model.add_argument("-i", "--input", type=str, nargs="*", help="predicted class 2 neoepitopes") model.add_argument("-n", "--neoepitopes", type=str, help="neoepitopes file") diff --git a/bin/postprocess_peptides_mhcnuggets.py b/bin/postprocess_peptides_mhcnuggets.py index 1f8c5827..68154f9c 100755 --- a/bin/postprocess_peptides_mhcnuggets.py +++ b/bin/postprocess_peptides_mhcnuggets.py @@ -17,17 +17,11 @@ def main(): - model = argparse.ArgumentParser( - description="Postprocess Neoepitopes predicted by MHCNuggets" - ) + model = argparse.ArgumentParser(description="Postprocess Neoepitopes predicted by MHCNuggets") - model.add_argument( - "-i", "--input", type=str, nargs="*", help="predicted class 2 peptides" - ) + model.add_argument("-i", "--input", type=str, nargs="*", help="predicted class 2 peptides") - model.add_argument( - "-p", "--peptides_seq_ID", type=str, help="peptides to seq_ID csv file" - ) + model.add_argument("-p", "--peptides_seq_ID", type=str, help="peptides to seq_ID csv file") model.add_argument("-o", "--output", type=str, help="output file name") diff --git a/bin/preprocess_neoepitopes_mhcnuggets.py b/bin/preprocess_neoepitopes_mhcnuggets.py index 9cea6a8b..d454d1c2 100755 --- a/bin/preprocess_neoepitopes_mhcnuggets.py +++ b/bin/preprocess_neoepitopes_mhcnuggets.py @@ -36,9 +36,7 @@ def write_neoepitopes(neoepitopes, filepath): def main(): - model = argparse.ArgumentParser( - description="Neoepitope preprocessing for mhcnuggets" - ) + model = argparse.ArgumentParser(description="Neoepitope preprocessing for mhcnuggets") model.add_argument("-n", "--neoepitopes", type=str, help="neoepitopes input file") diff --git a/bin/preprocess_peptides_mhcnuggets.py b/bin/preprocess_peptides_mhcnuggets.py index 02b7ad30..f67d1b34 100755 --- a/bin/preprocess_peptides_mhcnuggets.py +++ b/bin/preprocess_peptides_mhcnuggets.py @@ -32,13 +32,7 @@ def parse_mztab(identified_peptides_file): content = line.split("\t") seq = content[1] geneID = content[2] - if ( - not "U" in seq - and not "X" in seq - and not "Z" in seq - and not "J" in seq - and not "B" in seq - ): + if not "U" in seq and not "X" in seq and not "Z" in seq and not "J" in seq and not "B" in seq: seq_geneIDs[seq] = geneID return seq_geneIDs diff --git a/bin/resolve_neoepitopes.py b/bin/resolve_neoepitopes.py index 5748601a..378798c1 100755 --- a/bin/resolve_neoepitopes.py +++ b/bin/resolve_neoepitopes.py @@ -56,13 +56,7 @@ def parse_mztab(identified_peptides_file): content = line.split("\t") seq = content[1] geneID = content[2] - if ( - not "U" in seq - and not "X" in seq - and not "Z" in seq - and not "J" in seq - and not "B" in seq - ): + if not "U" in seq and not "X" in seq and not "Z" in seq and not "J" in seq and not "B" in seq: seq_geneIDs[seq] = geneID return seq_geneIDs @@ -128,12 +122,7 @@ def write_found_neoepitopes(filepath, found_neoepitopes, file_format="csv"): if file_format == "pep": with open(filepath + "." + file_format, "w") as f: f.write("Peptide sequence" + "\t" + "geneID") - f.write( - "\n".join( - str(seq) + "\t" + str(geneID) - for seq, geneID in found_neoepitopes.items() - ) - ) + f.write("\n".join(str(seq) + "\t" + str(geneID) for seq, geneID in found_neoepitopes.items())) elif file_format == "json": json.dump(found_neoepitopes, open(filepath + "." + file_format, "w")) elif file_format == "csv": @@ -148,9 +137,7 @@ def write_found_neoepitopes(filepath, found_neoepitopes, file_format="csv"): f.write(str(found_neoepitopes)) f.close() else: - LOG.error( - "Could not write found neoepitopes. Please specify one of the file formats json, csv or raw." - ) + LOG.error("Could not write found neoepitopes. Please specify one of the file formats json, csv or raw.") def main(): @@ -158,9 +145,7 @@ def main(): description="Neoepitope resolvement from mztab and possible vcf determined neoepitopes." ) - model.add_argument( - "-n", "--neoepitopes", type=str, help="All possible predicted neoepitopes" - ) + model.add_argument("-n", "--neoepitopes", type=str, help="All possible predicted neoepitopes") model.add_argument("-m", "--mztab", type=str, help="Path to mztab file") @@ -172,9 +157,7 @@ def main(): help="File format for output file", ) - model.add_argument( - "-o", "--output", type=str, required=True, help="Output file path" - ) + model.add_argument("-o", "--output", type=str, required=True, help="Output file path") args = model.parse_args() @@ -183,18 +166,9 @@ def main(): identified_peptides_to_geneIDs = parse_mztab(args.mztab) # build the intersection of all found epitopes and possible neoepitopes - found_neoepitopes = list( - set(predicted_vcf_neoepitopes) & set(identified_peptides_to_geneIDs.keys()) - ) - LOG.info( - str(len(found_neoepitopes)) - + ' Neoepitopes were found. Examine "found_neoepitopes.csv" for details.' - ) - found_neoepitopes_to_geneIDs = { - k: v - for k, v in identified_peptides_to_geneIDs.items() - if k in found_neoepitopes - } + found_neoepitopes = list(set(predicted_vcf_neoepitopes) & set(identified_peptides_to_geneIDs.keys())) + LOG.info(str(len(found_neoepitopes)) + ' Neoepitopes were found. Examine "found_neoepitopes.csv" for details.') + found_neoepitopes_to_geneIDs = {k: v for k, v in identified_peptides_to_geneIDs.items() if k in found_neoepitopes} write_found_neoepitopes(args.output, found_neoepitopes_to_geneIDs, args.file_format) diff --git a/bin/variants2fasta.py b/bin/variants2fasta.py index 8bda4ef9..308795a3 100755 --- a/bin/variants2fasta.py +++ b/bin/variants2fasta.py @@ -79,9 +79,7 @@ def get_type(ref, alt): if l.startswith("#") or l.strip() == "": continue - chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split( - "\t" - )[:8] + chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split("\t")[:8] coding = {} isSynonymous = False @@ -109,9 +107,7 @@ def get_type(ref, alt): # pass every other feature type except Transcript (RegulatoryFeature, MotifFeature.) # pass genes that are uninterresting for us - if transcript_type != "Transcript" or ( - HGNC_ID not in gene_filter and gene_filter - ): + if transcript_type != "Transcript" or (HGNC_ID not in gene_filter and gene_filter): continue # pass all intronic and other mutations that do not directly influence the protein sequence @@ -130,9 +126,7 @@ def get_type(ref, alt): ) # is variant synonymous? - isSynonymous = any( - t == "synonymous_variant" for t in var_type.split("&") - ) + isSynonymous = any(t == "synonymous_variant" for t in var_type.split("&")) if coding: vars.append( Variant( @@ -151,13 +145,9 @@ def get_type(ref, alt): def main(): - model = argparse.ArgumentParser( - description="Neoepitope protein fasta generation from variant vcf" - ) + model = argparse.ArgumentParser(description="Neoepitope protein fasta generation from variant vcf") - model.add_argument( - "-v", "--vcf", type=str, default=None, help="Path to the vcf input file" - ) + model.add_argument("-v", "--vcf", type=str, default=None, help="Path to the vcf input file") model.add_argument( "-t", @@ -168,9 +158,7 @@ def main(): help="Type of annotation tool used (Variant Effect Predictor, ANNOVAR exonic gene annotation, SnpEff)", ) - model.add_argument( - "-f", "--fasta_ref", type=str, default=None, help="Path to the fasta input file" - ) + model.add_argument("-f", "--fasta_ref", type=str, default=None, help="Path to the fasta input file") model.add_argument( "-p", @@ -195,24 +183,18 @@ def main(): help="Filter insertions and deletions (including frameshifts)", ) - model.add_argument( - "-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs" - ) + model.add_argument("-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs") model.add_argument("-fSNP", "--filterSNP", action="store_true", help="Filter SNPs") - model.add_argument( - "-o", "--output", type=str, required=True, help="Path to the output file" - ) + model.add_argument("-o", "--output", type=str, required=True, help="Path to the output file") args = model.parse_args() martDB = MartsAdapter(biomart=MARTDBURL[args.reference.upper()]) if args.vcf is None: - sys.stderr.write( - "At least a vcf file or a protein id file has to be provided.\n" - ) + sys.stderr.write("At least a vcf file or a protein id file has to be provided.\n") return -1 # if vcf file is given: generate variants and filter them if HGNC IDs ar given @@ -256,15 +238,11 @@ def main(): ) if not variants: - sys.stderr.write( - "No variants left after filtering. Please refine your filtering criteria.\n" - ) + sys.stderr.write("No variants left after filtering. Please refine your filtering criteria.\n") return -1 # generate transcripts - transcripts = generate_transcripts_from_variants( - variants, martDB, EIdentifierTypes.ENSEMBL - ) + transcripts = generate_transcripts_from_variants(variants, martDB, EIdentifierTypes.ENSEMBL) # generate proteins proteins = generate_proteins_from_transcripts(transcripts) @@ -288,9 +266,7 @@ def main(): op.write(concat) else: - sys.stderr.write( - "At least a vcf file or a protein id file has to be provided.\n" - ) + sys.stderr.write("At least a vcf file or a protein id file has to be provided.\n") return -1 return 0 diff --git a/bin/vcf_neoepitope_predictor.py b/bin/vcf_neoepitope_predictor.py index 530bc3bc..95c08733 100755 --- a/bin/vcf_neoepitope_predictor.py +++ b/bin/vcf_neoepitope_predictor.py @@ -131,9 +131,7 @@ def get_type(ref, alt): if l.startswith("#") or l.strip() == "": continue - chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split( - "\t" - )[:8] + chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split("\t")[:8] coding = {} is_synonymous = False @@ -160,18 +158,12 @@ def get_type(ref, alt): aa_mutation, ) = co.strip().split("|")[:16] except ValueError: - LOG.warning( - "INFO field in different format in line: {}, skipping...".format( - str(i) - ) - ) + LOG.warning("INFO field in different format in line: {}, skipping...".format(str(i))) continue # pass every other feature type except Transcript (RegulatoryFeature, MotifFeature.) # pass genes that are uninteresting for us - if transcript_type != "Transcript" or ( - gene not in gene_filter and gene_filter - ): + if transcript_type != "Transcript" or (gene not in gene_filter and gene_filter): continue # pass all intronic and other mutations that do not directly influence the protein sequence @@ -189,9 +181,7 @@ def get_type(ref, alt): geneID=gene, ) # is variant synonymous? - is_synonymous = any( - t == "synonymous_variant" for t in var_type.split("&") - ) + is_synonymous = any(t == "synonymous_variant" for t in var_type.split("&")) if coding: vars.append( @@ -211,9 +201,7 @@ def get_type(ref, alt): def main(): - model = argparse.ArgumentParser( - description="Neoepitope prediction for TargetInspector." - ) + model = argparse.ArgumentParser(description="Neoepitope prediction for TargetInspector.") model.add_argument( "-m", @@ -224,9 +212,7 @@ def main(): help="The name of the prediction method", ) - model.add_argument( - "-v", "--vcf", type=str, default=None, help="Path to the vcf input file" - ) + model.add_argument("-v", "--vcf", type=str, default=None, help="Path to the vcf input file") model.add_argument( "-t", @@ -284,21 +270,15 @@ def main(): help="Filter insertions and deletions (including frameshifts)", ) - model.add_argument( - "-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs" - ) + model.add_argument("-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs") model.add_argument("-fSNP", "--filterSNP", action="store_true", help="Filter SNPs") model.add_argument("-etk", "--etk", action="store_true", help=argparse.SUPPRESS) - model.add_argument( - "-bind", "--predict_bindings", action="store_true", help="Predict bindings" - ) + model.add_argument("-bind", "--predict_bindings", action="store_true", help="Predict bindings") - model.add_argument( - "-o", "--output", type=str, required=True, help="Path to the output file" - ) + model.add_argument("-o", "--output", type=str, required=True, help="Path to the output file") args = model.parse_args() @@ -306,9 +286,7 @@ def main(): transcript_to_genes = {} if args.vcf is None and args.proteins is None: - sys.stderr.write( - "At least a vcf file or a protein id file has to be provided.\n" - ) + sys.stderr.write("At least a vcf file or a protein id file has to be provided.\n") return -1 # if vcf file is given: generate variants and filter them if HGNC IDs ar given @@ -351,9 +329,7 @@ def main(): ) if not variants: - sys.stderr.write( - "No variants left after filtering. Please refine your filtering criteria.\n" - ) + sys.stderr.write("No variants left after filtering. Please refine your filtering criteria.\n") return -1 epitopes = [] @@ -362,9 +338,7 @@ def main(): prots = [ p for p in generate_proteins_from_transcripts( - generate_transcripts_from_variants( - variants, martDB, EIdentifierTypes.ENSEMBL - ) + generate_transcripts_from_variants(variants, martDB, EIdentifierTypes.ENSEMBL) ) ] for peplen in range(minlength, maxlength + 1): @@ -373,11 +347,7 @@ def main(): peptides_var = [x for x in peptide_gen] # remove peptides which are not 'variant relevant' - peptides = [ - x - for x in peptides_var - if any(x.get_variants_by_protein(y) for y in x.proteins.keys()) - ] + peptides = [x for x in peptides_var if any(x.get_variants_by_protein(y) for y in x.proteins.keys())] epitopes.extend(peptides) for v in variants: @@ -392,12 +362,8 @@ def main(): proteins = [] with open(args.proteins, "r") as f: for l in f: - ensembl_ids = martDB.get_ensembl_ids_from_id( - l.strip(), type=EIdentifierTypes.HGNC - )[0] - protein_seq = martDB.get_product_sequence( - ensembl_ids[EAdapterFields.PROTID] - ) + ensembl_ids = martDB.get_ensembl_ids_from_id(l.strip(), type=EIdentifierTypes.HGNC)[0] + protein_seq = martDB.get_product_sequence(ensembl_ids[EAdapterFields.PROTID]) if protein_seq is not None: transcript_to_genes[ensembl_ids[EAdapterFields.TRANSID]] = l.strip() proteins.append( @@ -416,30 +382,17 @@ def main(): # predict bindings for all found neoepitopes if args.predict_bindings: - result = EpitopePredictorFactory(args.method).predict( - epitopes, alleles=alleles.split(";") - ) + result = EpitopePredictorFactory(args.method).predict(epitopes, alleles=alleles.split(";")) with open(args.output, "w") as f: alleles = result.columns var_column = " Variants" if args.vcf is not None else "" - f.write( - "Sequence\tMethod\t" - + "\t".join(a.name for a in alleles) - + "\tAntigen ID\t" - + var_column - + "\n" - ) + f.write("Sequence\tMethod\t" + "\t".join(a.name for a in alleles) + "\tAntigen ID\t" + var_column + "\n") for index, row in result.iterrows(): p = index[0] method = index[1] proteins = ",".join( - set( - [ - transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] - for prot in p.get_all_proteins() - ] - ) + set([transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] for prot in p.get_all_proteins()]) ) vars_str = "" @@ -448,9 +401,7 @@ def main(): set( prot_id.split(":FRED2")[0] + ":" - + ",".join( - repr(v) for v in set(p.get_variants_by_protein(prot_id)) - ) + + ",".join(repr(v) for v in set(p.get_variants_by_protein(prot_id))) for prot_id in p.proteins.iterkeys() if p.get_variants_by_protein(prot_id) ) @@ -477,21 +428,12 @@ def main(): proteins = " ".join( set( [ - transcript_to_genes[ - prot.transcript_id.split(":FRED2")[0] - ] + transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] for prot in p.get_all_proteins() ] ) ) - g.write( - str(p) - + "\t" - + "\t".join("%.3f" % row[a] for a in alleles) - + "\t" - + proteins - + "\n" - ) + g.write(str(p) + "\t" + "\t".join("%.3f" % row[a] for a in alleles) + "\t" + proteins + "\n") # don't predict bindings! # different output format! else: @@ -502,12 +444,7 @@ def main(): for epitope in epitopes: p = epitope proteins = ",".join( - set( - [ - transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] - for prot in p.get_all_proteins() - ] - ) + set([transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] for prot in p.get_all_proteins()]) ) vars_str = "" @@ -516,9 +453,7 @@ def main(): set( prot_id.split(":FRED2")[0] + ":" - + ",".join( - repr(v) for v in set(p.get_variants_by_protein(prot_id)) - ) + + ",".join(repr(v) for v in set(p.get_variants_by_protein(prot_id))) for prot_id in p.proteins.iterkeys() if p.get_variants_by_protein(prot_id) ) diff --git a/bin/vcf_reader.py b/bin/vcf_reader.py index 9e62a0f3..9ad879fa 100755 --- a/bin/vcf_reader.py +++ b/bin/vcf_reader.py @@ -183,9 +183,7 @@ def read_vcf(filename, pass_only=True): isSynonymous = False coding = dict() types = [] - for annraw in record.INFO[ - "ANN" - ]: # for each ANN only add a new coding! see GSvar + for annraw in record.INFO["ANN"]: # for each ANN only add a new coding! see GSvar annots = annraw.split("|") ( obs, @@ -233,15 +231,11 @@ def read_vcf(filename, pass_only=True): if not prot_coding or "stop_gained" in a_mut_type: continue - coding[transcript_id] = MutationSyntax( - transcript_id, ppos, tpos, trans_coding, prot_coding - ) + coding[transcript_id] = MutationSyntax(transcript_id, ppos, tpos, trans_coding, prot_coding) transcript_ids.append(transcript_id) if coding: - pos, reference, alternative = get_fred2_annotation( - vt, p, r, str(alt) - ) + pos, reference, alternative = get_fred2_annotation(vt, p, r, str(alt)) var = Variant( "line" + str(num), vt, diff --git a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py b/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py index 7ee62bfe..e55b8d43 100755 --- a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py +++ b/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py @@ -59,9 +59,7 @@ def main(): } with open("$versions") as f: - versions_by_process = ( - yaml.load(f, Loader=yaml.BaseLoader) | versions_this_module - ) + versions_by_process = yaml.load(f, Loader=yaml.BaseLoader) | versions_this_module # aggregate versions by the module name (derived from fully-qualified process name) versions_by_module = {} From 42ce78bc03702885ee161452887ebaf71a2c38c6 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 10:50:54 +0200 Subject: [PATCH 027/126] Renamed channel comet out --- workflows/mhcquant.nf | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 7c9e4ae8..ea99f485 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -195,16 +195,16 @@ workflow MHCQUANT { if (params.use_deeplc){ DEEPLC(OPENMS_COMETADAPTER.out.idxml) ch_versions = ch_versions.mix(DEEPLC.out.versions.ifEmpty(null)) - ch_proceeding_idx = DEEPLC.out.idxml + ch_comet_out_idxml = DEEPLC.out.idxml } else { - ch_proceeding_idx = OPENMS_COMETADAPTER.out.idxml + ch_comet_out_idxml = OPENMS_COMETADAPTER.out.idxml } // Write this information to an tsv file - OPENMS_TEXTEXPORTER_COMET(ch_proceeding_idx) + OPENMS_TEXTEXPORTER_COMET(ch_comet_out_idxml) ch_versions = ch_versions.mix(OPENMS_COMETADAPTER.out.versions.ifEmpty(null)) // Index decoy and target hits - OPENMS_PEPTIDEINDEXER(ch_proceeding_idx.join(ch_decoy_db)) + OPENMS_PEPTIDEINDEXER(ch_comet_out_idxml.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) // From 16e8cd8398626ff0fc47cafc4a60592a1bd93c98 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 20:28:44 +0200 Subject: [PATCH 028/126] Fixed input channel for comet --- workflows/mhcquant.nf | 13 +++++++------ 1 file changed, 7 insertions(+), 6 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index ea99f485..b3b9dd9b 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -136,7 +136,7 @@ workflow MHCQUANT { tdf : meta.ext == 'd' return [ meta, filename ] other : true } - .set { ms_files } + .set { branched_ms_files } // Input fasta file Channel.fromPath(params.fasta) @@ -168,15 +168,16 @@ workflow MHCQUANT { ch_decoy_db = ch_fasta_file } + ch_ms_files = (branched_ms_files.mzml) // Raw file conversion - THERMORAWFILEPARSER(ms_files.raw) + THERMORAWFILEPARSER(branched_ms_files.raw) ch_versions = ch_versions.mix(THERMORAWFILEPARSER.out.versions.ifEmpty(null)) - ch_ms_files = THERMORAWFILEPARSER.out.mzml.mix(ms_files.mzml.map{ it -> [it[0], it[1][0]] }) + ch_ms_files = ch_ms_files.mix(THERMORAWFILEPARSER.out.mzml) // timsTOF data conversion - TDF2MZML(ms_files.tdf) - ch_versions = ch_versions.mix(TDF2MZML.out.versions.ifEmpty(null)) - ch_ms_files = TDF2MZML.out.mzml.mix(ms_files.mzml.map{ it -> [it[0], it[1][0]] }) + TDF2MZML(branched_ms_files.tdf) + ch_versions = ch_versions.mix(TDF2MZML.out.versions.ifEmpty(null)) + ch_ms_files = ch_ms_files.mix(TDF2MZML.out.mzml) if (params.run_centroidisation) { // Optional: Run Peak Picking as Preprocessing From 89d3796245ecd3f30c4849f3444b40d234ed76f8 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 22 Jun 2023 21:02:40 +0200 Subject: [PATCH 029/126] Added handling of non canonical amino acids for DeepLC module --- bin/deeplc_cli.py | 42 +++++++++++++++++++++++++++++++++++++++++- 1 file changed, 41 insertions(+), 1 deletion(-) diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py index f969d2a7..f2660ab1 100755 --- a/bin/deeplc_cli.py +++ b/bin/deeplc_cli.py @@ -6,6 +6,7 @@ import math import os import pandas as pd +import numpy as np import sys import tensorflow as tf from deeplc import DeepLC @@ -224,6 +225,12 @@ def add_rt_error( :return: list of PeptideIdentification objects with added error scores :rtype: list """ + noncanonical_aa = ['B', 'J', 'O', 'U', 'X', 'Z'] + peptide_hits_noncanonical_aa = {} + abs_rt_errors = [] + sqr_rt_errors = [] + log_rt_errors = [] + for peptide_id in peptide_ids: # Get measured Retention time measured_rt = peptide_id.getRT() @@ -233,7 +240,10 @@ def add_rt_error( for hit in peptide_id.getHits(): sequence = hit.getSequence() unmodified_sequence = sequence.toUnmodifiedString() - + # Catch peptides with noncanonical amino acids and save spectrum reference and hit in dictionary + if any(aa in noncanonical_aa for aa in unmodified_sequence): + peptide_hits_noncanonical_aa[peptide_id.getMetaValue("spectrum_reference")] = hit + continue # Get modifications hit_mods = [] for pos in range(0, sequence.size()): @@ -251,20 +261,38 @@ def add_rt_error( if add_abs_rt_error: abs_error = abs(measured_rt - predicted_rt) hit.setMetaValue("deeplc_abs_error", abs_error) + abs_rt_errors.append(abs_error) # calculate seq error if add_sqr_rt_error: sqr_error = abs(measured_rt - predicted_rt) ** 2 hit.setMetaValue("deeplc_sqr_error", sqr_error) + sqr_rt_errors.append(sqr_error) # calcultae log error if add_log_rt_error: log_error = math.log(abs(measured_rt - predicted_rt)) hit.setMetaValue("deeplc_log_error", log_error) + log_rt_errors.append(log_error) new_hits.append(hit) peptide_id.setHits(new_hits) + # Add peptides with noncanonical amino acids to peptide_ids and return the median error + for scan_id in peptide_hits_noncanonical_aa.keys(): + # get peptide id for scan id + peptide_id = [peptide_id for peptide_id in peptide_ids if peptide_id.getMetaValue("spectrum_reference") == scan_id][0] + hit = peptide_hits_noncanonical_aa[scan_id] + if add_abs_rt_error: + hit.setMetaValue("deeplc_abs_error", np.median(abs_rt_errors)) + if add_sqr_rt_error: + hit.setMetaValue("deeplc_sqr_error", np.median(sqr_rt_errors)) + if add_log_rt_error: + hit.setMetaValue("deeplc_log_error", np.median(log_rt_errors)) + peptide_id.insertHit(hit) + + peptide_ids = peptide_ids + return peptide_ids @@ -325,6 +353,11 @@ def main( LOG.info("Generate DeepLC input") df_deeplc_input = generate_deeplc_input(peptide_ids) + df_deeplc_input = df_deeplc_input[~df_deeplc_input['seq'].str.contains('B|J|O|U|X|Z')] + + # Skip sequences with noncanonical amino acids, DeepLC cannot predict them + # Add them later with median error + df_deeplc_input = df_deeplc_input[~df_deeplc_input['seq'].str.contains('B|J|O|U|X|Z')] # Run DeepLC if calibration_mode == "rt_bin": @@ -332,15 +365,21 @@ def main( calibration_df = generate_calibration_df_with_RT_bins(df_deeplc_input, calibration_bins) if debug: calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") + df_deeplc_input.to_csv(output + "_deeplc_input.tsv", index=False, sep="\t") df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) + elif calibration_mode == "idx_bin": LOG.info("Run DeepLC with index bin calibration") calibration_df = generate_calibration_df(df_deeplc_input, calibration_bins) if debug: calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") + df_deeplc_input.to_csv(output + "_deeplc_input.tsv", index=False, sep="\t") df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) + elif calibration_mode == "min_max": LOG.info("Run DeepLC with min/max calibration") + if debug: + df_deeplc_input.to_csv(output + "_deeplc_input.tsv", index=False, sep="\t") df_deeplc_output = run_deeplc(df_deeplc_input) if debug: @@ -377,3 +416,4 @@ def main( if __name__ == "__main__": sys.exit(main()) + From 572ab702238729365afa5712c4e731c7b09aafd8 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Fri, 23 Jun 2023 15:58:51 +0200 Subject: [PATCH 030/126] Added support for noncanonical peptides --- bin/deeplc_cli.py | 63 +++++++++++++++++++++++------------------------ 1 file changed, 31 insertions(+), 32 deletions(-) diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py index f2660ab1..0ab42681 100755 --- a/bin/deeplc_cli.py +++ b/bin/deeplc_cli.py @@ -54,6 +54,7 @@ def generate_deeplc_input(peptide_ids: list) -> pd.DataFrame: data = [] for peptide_id in peptide_ids: tr = peptide_id.getRT() + scan_id = peptide_id.getMetaValue("spectrum_reference") for hit in peptide_id.getHits(): sequence = hit.getSequence() unmodified_sequence = sequence.toUnmodifiedString() @@ -71,9 +72,11 @@ def generate_deeplc_input(peptide_ids: list) -> pd.DataFrame: else: modifications = "|".join(hit_mods) - data.append([unmodified_sequence, modifications, tr, x_corr, target_decoy]) + data.append([unmodified_sequence, modifications, tr, x_corr, target_decoy, str(sequence), scan_id]) - df_deeplc_input = pd.DataFrame(data, columns=["seq", "modifications", "tr", "x_corr", "target_decoy"]) + df_deeplc_input = pd.DataFrame( + data, columns=["seq", "modifications", "tr", "x_corr", "target_decoy", "seq_with_mods", "scan_id"] + ) return df_deeplc_input @@ -160,6 +163,10 @@ def generate_calibration_df_with_RT_bins(df: pd.DataFrame, num_bins: int) -> pd. # Get the subset of the dataframe for the current bin bin_df = sorted_df[(sorted_df["tr"] >= start_tr) & (sorted_df["tr"] < end_tr)] + # skip if bin is empty (no measurements in RT bin) + if len(bin_df) == 0: + continue + # Find the row with the maximum x_corr value in the current bin max_row = bin_df.loc[bin_df["x_corr"].idxmax()] @@ -225,7 +232,7 @@ def add_rt_error( :return: list of PeptideIdentification objects with added error scores :rtype: list """ - noncanonical_aa = ['B', 'J', 'O', 'U', 'X', 'Z'] + noncanonical_aa = ["B", "J", "O", "U", "X", "Z"] peptide_hits_noncanonical_aa = {} abs_rt_errors = [] sqr_rt_errors = [] @@ -234,6 +241,7 @@ def add_rt_error( for peptide_id in peptide_ids: # Get measured Retention time measured_rt = peptide_id.getRT() + scan_id = peptide_id.getMetaValue("spectrum_reference") # Initilaize list for edited hits (with added features) new_hits = [] @@ -242,20 +250,10 @@ def add_rt_error( unmodified_sequence = sequence.toUnmodifiedString() # Catch peptides with noncanonical amino acids and save spectrum reference and hit in dictionary if any(aa in noncanonical_aa for aa in unmodified_sequence): - peptide_hits_noncanonical_aa[peptide_id.getMetaValue("spectrum_reference")] = hit + peptide_hits_noncanonical_aa[(peptide_id.getMetaValue("spectrum_reference"), sequence)] = hit continue - # Get modifications - hit_mods = [] - for pos in range(0, sequence.size()): - residue = sequence.getResidue(pos) - if residue.isModified(): - hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) - if hit_mods == []: - modifications = "" - else: - modifications = "|".join(hit_mods) - predicted_rt = prediction_dict[(unmodified_sequence, modifications)] + predicted_rt = prediction_dict[(str(sequence), scan_id)] # calculate abs error if add_abs_rt_error: @@ -279,10 +277,15 @@ def add_rt_error( peptide_id.setHits(new_hits) # Add peptides with noncanonical amino acids to peptide_ids and return the median error - for scan_id in peptide_hits_noncanonical_aa.keys(): + for scan_id, sequence in peptide_hits_noncanonical_aa.keys(): + LOG.info( + f"Peptide {sequence} hit of spectrum {scan_id} contains noncanonical amino acids. Adding median error(s)" + ) # get peptide id for scan id - peptide_id = [peptide_id for peptide_id in peptide_ids if peptide_id.getMetaValue("spectrum_reference") == scan_id][0] - hit = peptide_hits_noncanonical_aa[scan_id] + peptide_id = [ + peptide_id for peptide_id in peptide_ids if peptide_id.getMetaValue("spectrum_reference") == scan_id + ][0] + hit = peptide_hits_noncanonical_aa[(scan_id, sequence)] if add_abs_rt_error: hit.setMetaValue("deeplc_abs_error", np.median(abs_rt_errors)) if add_sqr_rt_error: @@ -302,7 +305,7 @@ def add_rt_error( @click.option( "--calibration_mode", type=click.Choice(["idx_bin", "rt_bin", "min_max"]), - default="rt_bin", + default="idx_bin", help="Calibration method", ) @click.option( @@ -346,18 +349,15 @@ def main( LOG.info("Parse idXML") protein_ids, peptide_ids = parse_idxml(input) - if len(peptide_ids) <= calibration_bins: - LOG.info("Number of peptide hits is smaller than calibration bins. Skipping deeplc prediction.") - IdXMLFile().store(output, protein_ids, peptide_ids) - return 0 - LOG.info("Generate DeepLC input") df_deeplc_input = generate_deeplc_input(peptide_ids) - df_deeplc_input = df_deeplc_input[~df_deeplc_input['seq'].str.contains('B|J|O|U|X|Z')] - # Skip sequences with noncanonical amino acids, DeepLC cannot predict them # Add them later with median error - df_deeplc_input = df_deeplc_input[~df_deeplc_input['seq'].str.contains('B|J|O|U|X|Z')] + df_deeplc_input = df_deeplc_input[~df_deeplc_input["seq"].str.contains("B|J|O|U|X|Z")] + + if len(df_deeplc_input[df_deeplc_input["target_decoy"] != "decoy"]) <= calibration_bins: + LOG.info("Number of peptide hits is smaller than calibration bins. Falling back to min/max scaling") + calibration_mode = "min_max" # Run DeepLC if calibration_mode == "rt_bin": @@ -387,12 +387,12 @@ def main( # Create map containing the predicted retention time for each peptide sequence and modification sequence_to_prediction = {} - for seq, mods, pred_rt in zip( - df_deeplc_output["seq"], - df_deeplc_output["modifications"], + for seq_mod, scan_id, pred_rt in zip( + df_deeplc_output["seq_with_mods"], + df_deeplc_output["scan_id"], df_deeplc_output["predicted_RT"], ): - sequence_to_prediction[(seq, mods)] = pred_rt + sequence_to_prediction[(seq_mod, scan_id)] = pred_rt LOG.info("Add error to idXML") peptide_ids_pred_RT = add_rt_error( @@ -416,4 +416,3 @@ def main( if __name__ == "__main__": sys.exit(main()) - From 6ce2d4fdd74afe47baecb0c3cc7cef6fc94ac41f Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Fri, 23 Jun 2023 18:14:49 +0200 Subject: [PATCH 031/126] Added MS2pip --- CHANGELOG.md | 1 + bin/ms2pip_cli.py | 246 ++++++++++++++++++++ conf/modules.config | 16 ++ modules.json | 10 +- modules/local/ms2pip.nf | 38 +++ modules/local/openms_psmfeatureextractor.nf | 3 + nextflow.config | 4 + nextflow_schema.json | 11 + workflows/mhcquant.nf | 14 +- 9 files changed, 338 insertions(+), 5 deletions(-) create mode 100755 bin/ms2pip_cli.py create mode 100644 modules/local/ms2pip.nf diff --git a/CHANGELOG.md b/CHANGELOG.md index d8fdba6f..7de26763 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,6 +9,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Support for brukers tdf format by adding tdf2mzml converter [#263](https://github.com/nf-core/mhcquant/issues/263) - DeepLC retention time prediction +- MS2PIP peak intensity prediction ### `Fixed` diff --git a/bin/ms2pip_cli.py b/bin/ms2pip_cli.py new file mode 100755 index 00000000..9fa2ff30 --- /dev/null +++ b/bin/ms2pip_cli.py @@ -0,0 +1,246 @@ +#!/usr/bin/env python +# Written by Jonas Scheid and Steffen Lemke + +import click +import logging +import numpy as np +import pandas as pd +import sys +from ms2pip.ms2pipC import MS2PIP +from pyopenms import IdXMLFile, ModificationsDB + + +# initate logger +console = logging.StreamHandler() +formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") +console.setFormatter(formatter) +LOG = logging.getLogger("MS2pip prediction") +LOG.addHandler(console) +LOG.setLevel(logging.INFO) + + +def parse_idxml(path: str) -> tuple[list, list]: + """ + Parse idXML file and return PeptideIdentification and ProteinIdentification objects. + + :param path: path to idXML file + :type path: str + :return: ProteinIdentification and PeptideIdentification objects + :rtype: (list, list) + """ + protein_ids = [] + peptide_ids = [] + IdXMLFile().load(path, protein_ids, peptide_ids) + + return protein_ids, peptide_ids + + +def peptide_ids_to_peprec_dataframe(peptide_ids: list, hit_idx: int = 0) -> pd.DataFrame: + """ + All the peptide identifications are parsed into a DataFrame in the style of + a PEPREC file (https://github.com/compomics/ms2pip#peprec-file). + + :param peptide_ids: List containing PeptideIdentification + :type peptide_ids: list + :param hit_idx: hit index to generate a peprec + :type hit_idx: int + :return: peprec pandas dataframe + :rtype: pd.DataFrame + """ + + columns = ["spec_id", "modifications", "peptide", "charge"] + data = [] + spectrum_reference_to_seq = {} + + for peptide_id in peptide_ids: + if len(peptide_id.getHits()) <= hit_idx: + continue + hit = peptide_id.getHits()[hit_idx] + spectrum_reference = peptide_id.getMetaValue("spectrum_reference") + + charge = hit.getCharge() + sequence = hit.getSequence() + unmodified_sequence = sequence.toUnmodifiedString() + + spectrum_reference_to_seq[spectrum_reference] = str(sequence) + + hit_mods = [] + for pos in range(0, sequence.size()): + residue = sequence.getResidue(pos) + if residue.isModified(): + hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) + if hit_mods == []: + modifications = "-" + else: + modifications = "|".join(hit_mods) + + data.append([spectrum_reference, modifications, unmodified_sequence, charge]) + + return pd.DataFrame(data, columns=columns), spectrum_reference_to_seq + + +def get_complete_spectrum_correlation(df_ms2pip_output: pd.DataFrame, method: str) -> pd.DataFrame: + """ + Get correlation coefficient for each predicted spectrum vs the measured one + + :param df_ms2pip_output: pandas dataframe of the ms2pip output with individual ion prediction values and DeepLC RT prediction + :type hit_idx: pd.DataFrame + :return: dict {: , : {}, ... } + :rtype: pd.DataFrame + """ + scannr_to_total_corr = {} + grouped_spec = df_ms2pip_output.groupby("spec_id") + correlations_spec = grouped_spec[["prediction", "target"]].corr(method=method) + + for group, corr in correlations_spec.groupby(level=[0, 1]): + correlation_value = corr.iloc[0, 1] + spec_id = group[0] + if group[1] == "prediction": + if np.isnan(correlation_value): + correlation_value = 0 + scannr_to_total_corr[spec_id] = correlation_value + + data = { + "ScanNr": scannr_to_total_corr.keys(), + "ion_corr": scannr_to_total_corr.values(), + } + df = pd.DataFrame.from_dict(data) + + return df + + +def generate_params_config( + fixed_modifications: list, + variable_modifications: list, + model_name: str, + fragment_error: float, +) -> dict: + """ + Generate the MS2PIP configuration file. + + :param fixed_modifications: List of fixed modifications to consider + :type fixed_modifications: list + :param modifications: List of modifications to consider + :type modifications: list + :param model_name: Name of the model to use + :type model_name: str + :param fragment_error: Fragment error to use + :type fragment_error: float + :return: MS2PIP configuration file + :rtype: dict + """ + mods = set(fixed_modifications.strip().split(",") + variable_modifications.strip().split(",")) + # Remove empty strings + mods = [mod for mod in mods if mod] + params = { + "ms2pip": { + "ptm": [ + f"{ModificationsDB().getModification(mod).getId()},{ModificationsDB().getModification(mod).getDiffMonoMass()},opt,{ModificationsDB().getModification(mod).getOrigin()}" + for mod in mods + ], + "model": model_name, + "frag_error": fragment_error, + "out": "csv", + "sptm": [], + "gptm": [], + } + } + return params + + +@click.command() +@click.option("--input_idxml", help="input path of idXML", required=True) +@click.option("--input_mzml", help="input path of mzML", required=True) +@click.option("--output_idxml", help="output path of idXML", required=True) +@click.option( + "--num_hits", + type=click.IntRange(min=1), + default=1, + help="number of peptides hits", +) +@click.option( + "--model_name", + type=str, + help="Name of MS2pip model (https://github.com/compomics/ms2pip#specialized-prediction-models)", +) +@click.option( + "--model_path", + type=str, + help="path to MS2pip model", +) +@click.option( + "--fragment_error", + type=float, + help="Fragment mass error in Da", +) +@click.option( + "--variable_mods", + type=str, + help="List of variable modifications", +) +@click.option( + "--fixed_mods", + type=str, + help="List of fixed modifications", +) +@click.option("--add_pearson", is_flag=True, help="add pearson spectrum simliartity") +def main( + input_idxml: str, + input_mzml: str, + output_idxml: str, + num_hits: int, + model_name: str, + model_path: str, + fragment_error: float, + variable_mods: str, + fixed_mods: str, + add_pearson: bool, +): + LOG.info("Parse idXML") + protein_ids, peptide_ids = parse_idxml(input_idxml) + + LOG.info("Generate params file for MS2pip") + params = generate_params_config(fixed_mods, variable_mods, model_name, fragment_error) + + LOG.info("Make MS2pip predictions") + scan_nr_seq_to_corr = {} + for hit_idx in range(num_hits): # number of hits to consider + df_peprec, scan_nr_to_seq = peptide_ids_to_peprec_dataframe(peptide_ids, hit_idx) + ms2pip = MS2PIP( + pep_file=df_peprec, + spec_file=input_mzml, + params=params, + return_results=True, + ) + predictions = ms2pip.run() + correlation_df = get_complete_spectrum_correlation(predictions, "pearson") + + for scan_nr, ion_corr in zip(correlation_df["ScanNr"], correlation_df["ion_corr"]): + sequence = scan_nr_to_seq[scan_nr] + scan_nr_seq_to_corr[(scan_nr, sequence)] = ion_corr + + LOG.info("Add correlations scores to peptide identifications") + for peptide_id in peptide_ids: + spectrum_reference = peptide_id.getMetaValue("spectrum_reference") + new_hits = [] + for hit in peptide_id.getHits(): + sequence = str(hit.getSequence()) + if (spectrum_reference, sequence) in scan_nr_seq_to_corr.keys(): + hit.setMetaValue( + "spectrum_correlation", + scan_nr_seq_to_corr[(spectrum_reference, sequence)], + ) + else: + LOG.info(f"No correlation could be computed for {str(sequence)}") + hit.setMetaValue("spectrum_correlation", 0) + new_hits.append(hit) + peptide_id.setHits(new_hits) + + LOG.info("Write idXML") + IdXMLFile().store(output_idxml, protein_ids, peptide_ids) + + return 0 + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/conf/modules.config b/conf/modules.config index 66fcc46c..eb6d83e2 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -453,3 +453,19 @@ process { deeplc_add_log_rt_error = false } } + + +process { + if (params.use_ms2pip) { + withName: 'MS2PIP' { + publishDir = [ + path: {"${params.outdir}/MS2PIP"}, + mode: params.publish_dir_mode, + pattern: '*.idXML' + ] + } + // MS2PIP settings + use_ms2pip = false + ms2pip_model_name = 'Immuno-HCD' + } +} \ No newline at end of file diff --git a/modules.json b/modules.json index b6d0ab7d..eb236d13 100644 --- a/modules.json +++ b/modules.json @@ -8,15 +8,19 @@ "custom/dumpsoftwareversions": { "branch": "master", "git_sha": "76cc4938c1f6ea5c7d83fed1eeffc146787f9543", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "multiqc": { "branch": "master", "git_sha": "f2d63bd5b68925f98f572eed70993d205cc694b7", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] } } } } } -} +} \ No newline at end of file diff --git a/modules/local/ms2pip.nf b/modules/local/ms2pip.nf new file mode 100644 index 00000000..453a7416 --- /dev/null +++ b/modules/local/ms2pip.nf @@ -0,0 +1,38 @@ +process MS2PIP { + tag "$meta.id" + label 'process_medium' + + conda "bioconda::ms2pip=3.11.0 bioconda::pyopenms=2.9.1" + container 'ghcr.io/jonasscheid/mhcquant:ms2pip' + + input: + tuple val(meta), path(idxml_in), path(mzml) + + output: + tuple val(meta), path('*.idXML'), emit: idxml + path "versions.yml", emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def prefix = idxml_in.baseName + def fragment_error = params.fragment_mass_tolerance * 2 + + """ + ms2pip_cli.py \\ + --input_idxml $idxml_in \\ + --input_mzml $mzml \\ + --output_idxml ${prefix}_ms2pip.idXML \\ + --num_hits ${params.num_hits} \\ + --model_name ${params.ms2pip_model_name} \\ + --fragment_error $fragment_error \\ + --variable_mods '${params.variable_mods}' \\ + --fixed_mods '${params.fixed_mods}' + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + MS2PIP: \$(conda list | grep "ms2pip" | awk 'NR==2 {print \$2}') + END_VERSIONS + """ +} diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index dc9117eb..1d89a144 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -33,6 +33,9 @@ process OPENMS_PSMFEATUREEXTRACTOR { extra_features = "${extra_features} deeplc_sqr_error" } } + if(params.use_ms2pip){ + extra_features = "${extra_features} spectrum_correlation" + } """ PSMFeatureExtractor -in $merged \\ diff --git a/nextflow.config b/nextflow.config index dd9e8f79..edd315c7 100644 --- a/nextflow.config +++ b/nextflow.config @@ -71,6 +71,10 @@ params { deeplc_add_sqr_rt_error = false deeplc_add_log_rt_error = false + // MS2PIP settings + use_ms2pip = false + ms2pip_model_name = 'Immuno-HCD' + // MultiQC options skip_multiqc = false multiqc_config = null diff --git a/nextflow_schema.json b/nextflow_schema.json index 502cdb78..a2972c02 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -326,6 +326,17 @@ "type": "boolean", "fa_icon": "fas fa-train-track", "description": "Add log RT error to of experimental and predicted RT to the feature set" + }, + "use_ms2pip": { + "type": "boolean", + "fa_icon": "fas fa-microchip", + "description": "Use MS2pip peak intensity prediction for Percolator rescoring", + "help_text": "https://github.com/compomics/ms2pip" + }, + "ms2pip_model_name": { + "type": "string", + "fa_icon": "fas fa-train-track", + "description": "MS2pip model name defined (https://github.com/compomics/ms2pip#specialized-prediction-models)" } } }, diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index b3b9dd9b..f0410c97 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -65,6 +65,7 @@ include { OPENMS_PEAKPICKERHIRES } from include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' include { DEEPLC } from '../modules/local/deeplc' +include { MS2PIP } from '../modules/local/ms2pip' include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_COMET } from '../modules/local/openms_textexporter' @@ -201,11 +202,20 @@ workflow MHCQUANT { ch_comet_out_idxml = OPENMS_COMETADAPTER.out.idxml } + // Run MS2PIP if specified + if (params.use_ms2pip){ + MS2PIP(ch_comet_out_idxml.join(ch_mzml_file)) + ch_versions = ch_versions.mix(MS2PIP.out.versions.ifEmpty(null)) + ch_comet_out_idxml_proceeding = MS2PIP.out.idxml + } else { + ch_comet_out_idxml_proceeding = ch_comet_out_idxml + } + // Write this information to an tsv file - OPENMS_TEXTEXPORTER_COMET(ch_comet_out_idxml) + OPENMS_TEXTEXPORTER_COMET(ch_comet_out_idxml_proceeding) ch_versions = ch_versions.mix(OPENMS_COMETADAPTER.out.versions.ifEmpty(null)) // Index decoy and target hits - OPENMS_PEPTIDEINDEXER(ch_comet_out_idxml.join(ch_decoy_db)) + OPENMS_PEPTIDEINDEXER(ch_comet_out_idxml_proceeding.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) // From 47eb4036a037100c6edc69add0b7c63e8ff2b3b4 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Fri, 23 Jun 2023 18:18:00 +0200 Subject: [PATCH 032/126] lint --- conf/modules.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/modules.config b/conf/modules.config index eb6d83e2..70b9cff5 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -468,4 +468,4 @@ process { use_ms2pip = false ms2pip_model_name = 'Immuno-HCD' } -} \ No newline at end of file +} From e643d0f30cc5d17527fc20c7344c24ba174f4e96 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Sat, 24 Jun 2023 11:51:43 +0200 Subject: [PATCH 033/126] Ran Prettier --- modules.json | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/modules.json b/modules.json index eb236d13..b6d0ab7d 100644 --- a/modules.json +++ b/modules.json @@ -8,19 +8,15 @@ "custom/dumpsoftwareversions": { "branch": "master", "git_sha": "76cc4938c1f6ea5c7d83fed1eeffc146787f9543", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "multiqc": { "branch": "master", "git_sha": "f2d63bd5b68925f98f572eed70993d205cc694b7", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] } } } } } -} \ No newline at end of file +} From 4fde36643c3dbfe8c64fd5920f36872f16f24cf4 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 27 Jun 2023 12:56:11 +0000 Subject: [PATCH 034/126] Add filefilter to clean mzml before search --- modules/local/openms_filefilter.nf | 33 ++++++++++++++++++++++++++++++ workflows/mhcquant.nf | 14 +++++++++---- 2 files changed, 43 insertions(+), 4 deletions(-) create mode 100644 modules/local/openms_filefilter.nf diff --git a/modules/local/openms_filefilter.nf b/modules/local/openms_filefilter.nf new file mode 100644 index 00000000..c366557c --- /dev/null +++ b/modules/local/openms_filefilter.nf @@ -0,0 +1,33 @@ +process OPENMS_FILEFILTER { + tag "$meta.id" + label 'process_low' + + conda (params.enable_conda ? "bioconda::openms=2.9.1" : null) + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" + + input: + tuple val(meta), path(mzml) + + output: + tuple val(meta), path("*.mzML"), emit: cleaned_mzml + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def prefix = task.ext.prefix ?: "${mzml.baseName}_cleaned" + """ + FileFilter -in $mzml \\ + -out ${prefix}.mzML \\ + -peak_options:rm_pc_charge 0 \\ + -threads $task.cpus + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index f0410c97..47543803 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -62,6 +62,7 @@ include { OPENMS_DECOYDATABASE } from include { THERMORAWFILEPARSER } from '../modules/local/thermorawfileparser' include { TDF2MZML } from '../modules/local/tdf2mzml' include { OPENMS_PEAKPICKERHIRES } from '../modules/local/openms_peakpickerhires' +include { OPENMS_FILEFILTER } from '../modules/local/openms_filefilter' include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' include { DEEPLC } from '../modules/local/deeplc' @@ -189,9 +190,14 @@ workflow MHCQUANT { ch_mzml_file = ch_ms_files } + // Clean up mzML files + OPENMS_FILEFILTER(ch_mzml_file) + ch_versions = ch_versions.mix(OPENMS_FILEFILTER.out.versions.ifEmpty(null)) + ch_clean_mzml_file = OPENMS_FILEFILTER.out.cleaned_mzml + // Run comet database search OPENMS_COMETADAPTER( - ch_mzml_file.join(ch_decoy_db, remainder:true)) + ch_clean_mzml_file.join(ch_decoy_db, remainder:true)) // Run DeepLC if specified if (params.use_deeplc){ @@ -204,7 +210,7 @@ workflow MHCQUANT { // Run MS2PIP if specified if (params.use_ms2pip){ - MS2PIP(ch_comet_out_idxml.join(ch_mzml_file)) + MS2PIP(ch_comet_out_idxml.join(ch_clean_mzml_file)) ch_versions = ch_versions.mix(MS2PIP.out.versions.ifEmpty(null)) ch_comet_out_idxml_proceeding = MS2PIP.out.idxml } else { @@ -224,7 +230,7 @@ workflow MHCQUANT { if (!params.skip_quantification) { MAP_ALIGNMENT( OPENMS_PEPTIDEINDEXER.out.idxml, - ch_mzml_file + ch_clean_mzml_file ) ch_proceeding_idx = MAP_ALIGNMENT.out.ch_proceeding_idx ch_versions = ch_versions.mix(MAP_ALIGNMENT.out.versions.ifEmpty(null)) @@ -336,7 +342,7 @@ workflow MHCQUANT { // Alter the annotation of the filtered q value ch_filtered_idxml = filter_q_value.map { ident, meta, idxml -> [meta.id, idxml] } // Join the ch_filtered_idxml and the ch_mzml_file - ch_raw_spectra_data = ch_mzml_file.map {meta, mzml -> [meta.sample + '_' + meta.condition, mzml] } + ch_raw_spectra_data = ch_clean_mzml_file.map {meta, mzml -> [meta.sample + '_' + meta.condition, mzml] } .groupTuple() .join(ch_filtered_idxml) // Annotate spectra with ion fragmentation information From 34b989ab13f893129d9c2d87e6310c819fd8167e Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 27 Jun 2023 13:42:00 +0000 Subject: [PATCH 035/126] add changes to changelog --- CHANGELOG.md | 1 + modules.json | 5 +++++ 2 files changed, 6 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7de26763..71780d68 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -10,6 +10,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Support for brukers tdf format by adding tdf2mzml converter [#263](https://github.com/nf-core/mhcquant/issues/263) - DeepLC retention time prediction - MS2PIP peak intensity prediction +- Added OpenMS FileFilter to clean mzml after parsing to remove artifacts like empty spectra or precursors with charge 0 ### `Fixed` diff --git a/modules.json b/modules.json index b6d0ab7d..b1cceb7c 100644 --- a/modules.json +++ b/modules.json @@ -10,6 +10,11 @@ "git_sha": "76cc4938c1f6ea5c7d83fed1eeffc146787f9543", "installed_by": ["modules"] }, + "fastqc": { + "branch": "master", + "git_sha": "5e34754d42cd2d5d248ca8673c0a53cdf5624905", + "installed_by": ["modules"] + }, "multiqc": { "branch": "master", "git_sha": "f2d63bd5b68925f98f572eed70993d205cc694b7", From 185a63b17002571ce49dfbd50a3aa77dc65136bc Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 27 Jun 2023 14:03:44 +0000 Subject: [PATCH 036/126] update version --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index edd315c7..7e1de664 100644 --- a/nextflow.config +++ b/nextflow.config @@ -267,7 +267,7 @@ manifest { description = """Identify and quantify peptides from mass spectrometry raw data""" mainScript = 'main.nf' nextflowVersion = '!>=22.10.1' - version = '2.4.1dev' + version = '2.4.2dev' doi = '10.1021/acs.jproteome.9b00313' } From 375b192eab6a19223635c30b5bf90f784a49275a Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 29 Jun 2023 10:52:23 +0200 Subject: [PATCH 037/126] Added case insensitive check for file extension --- bin/check_samplesheet.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index 583058a9..9154eb41 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -25,7 +25,7 @@ class RowChecker: """ - VALID_FORMATS = (".raw", ".mzML", ".d") + VALID_FORMATS = (".raw", ".mzml", ".d") def __init__( self, @@ -93,7 +93,7 @@ def _validate_filename(self, row): def _validate_ms_format(self, filename): """Assert that a given filename has one of the expected MS extensions.""" - assert any(filename.endswith(extension) for extension in self.VALID_FORMATS), ( + assert any(filename.lower().endswith(extension) for extension in self.VALID_FORMATS), ( f"The file has an unrecognized extension: {filename}\n" f"It should be one of: {', '.join(self.VALID_FORMATS)}" ) From 69d3f7bab3a62b0416d00e8523f0b160073e1daa Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 29 Jun 2023 11:09:28 +0200 Subject: [PATCH 038/126] Added option for default comet parameters file --- modules/local/openms_cometadapter.nf | 2 ++ nextflow.config | 1 + nextflow_schema.json | 5 +++++ 3 files changed, 8 insertions(+) diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index 1d440db0..4360ffab 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -23,6 +23,7 @@ process OPENMS_COMETADAPTER { def args = task.ext.args ?: '' def mods = params.fixed_mods != " " ? "-fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")}" : "-fixed_modifications" + def params_file = params.default_params_file_comet != " " ? "-default_params_file ${params.default_params_file_comet}" : "" def xions = params.use_x_ions ? "-use_X_ions true" : "" def zions = params.use_z_ions ? "-use_Z_ions true" : "" def aions = params.use_a_ions ? "-use_A_ions true" : "" @@ -36,6 +37,7 @@ process OPENMS_COMETADAPTER { -database $fasta \\ -threads $task.cpus \\ -pin_out ${prefix}.tsv \\ + $params_file \\ $args \\ $mods \\ $xions \\ diff --git a/nextflow.config b/nextflow.config index 7e1de664..2d18b1e2 100644 --- a/nextflow.config +++ b/nextflow.config @@ -36,6 +36,7 @@ params { fragment_bin_offset = 0.0 fragment_mass_tolerance = 0.01 instrument = 'high_res' + default_params_file_comet = ' ' klammer = false max_rt_alignment_shift = 300 number_mods = 3 diff --git a/nextflow_schema.json b/nextflow_schema.json index a2972c02..b8d4e452 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -337,6 +337,11 @@ "type": "string", "fa_icon": "fas fa-train-track", "description": "MS2pip model name defined (https://github.com/compomics/ms2pip#specialized-prediction-models)" + }, + "default_params_file_comet": { + "type": "string", + "fa_icon": "fas fa-file-code", + "description": "Default Comet params file. All parameters of this take precedence." } } }, From 4dafa298e16bd1887de2c353db8e9d77341f68fa Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Thu, 29 Jun 2023 11:35:11 +0200 Subject: [PATCH 039/126] Update changelog --- CHANGELOG.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 71780d68..18d468d1 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -11,6 +11,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - DeepLC retention time prediction - MS2PIP peak intensity prediction - Added OpenMS FileFilter to clean mzml after parsing to remove artifacts like empty spectra or precursors with charge 0 +- Made file extension check case insensitive +- Added option to provide a default comet parameters file ### `Fixed` From 6879ff0467a834b9a45f596288427d51ab829e5b Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 29 Jun 2023 11:07:44 +0000 Subject: [PATCH 040/126] Optimize resource allocations --- bin/ms2pip_cli.py | 13 +++++++------ conf/base.config | 5 +++++ modules/local/ms2pip.nf | 5 +++-- modules/local/openms_decoydatabase.nf | 2 +- modules/local/openms_falsediscoveryrate.nf | 2 +- modules/local/openms_featurelinkerunlabeledkd.nf | 2 +- modules/local/openms_idconflictresolver.nf | 2 +- modules/local/openms_idfilter.nf | 2 +- modules/local/openms_idmerger.nf | 2 +- modules/local/openms_mapaligneridentification.nf | 2 +- modules/local/openms_maprttransformer.nf | 2 +- modules/local/openms_mztabexporter.nf | 2 +- modules/local/openms_peptideindexer.nf | 2 +- modules/local/openms_percolatoradapter.nf | 2 +- modules/local/openms_rtmodel.nf | 2 +- modules/local/openms_rtpredict.nf | 2 +- modules/local/openms_textexporter.nf | 2 +- modules/local/tdf2mzml.nf | 2 +- modules/local/thermorawfileparser.nf | 2 +- 19 files changed, 31 insertions(+), 24 deletions(-) diff --git a/bin/ms2pip_cli.py b/bin/ms2pip_cli.py index 9fa2ff30..35df9eda 100755 --- a/bin/ms2pip_cli.py +++ b/bin/ms2pip_cli.py @@ -184,6 +184,11 @@ def generate_params_config( help="List of fixed modifications", ) @click.option("--add_pearson", is_flag=True, help="add pearson spectrum simliartity") +@click.option( + "--num_cpus", + type=int, + help="number of cpus to use", +) def main( input_idxml: str, input_mzml: str, @@ -195,6 +200,7 @@ def main( variable_mods: str, fixed_mods: str, add_pearson: bool, + num_cpus: int, ): LOG.info("Parse idXML") protein_ids, peptide_ids = parse_idxml(input_idxml) @@ -206,12 +212,7 @@ def main( scan_nr_seq_to_corr = {} for hit_idx in range(num_hits): # number of hits to consider df_peprec, scan_nr_to_seq = peptide_ids_to_peprec_dataframe(peptide_ids, hit_idx) - ms2pip = MS2PIP( - pep_file=df_peprec, - spec_file=input_mzml, - params=params, - return_results=True, - ) + ms2pip = MS2PIP(pep_file=df_peprec, spec_file=input_mzml, params=params, return_results=True, num_cpu=num_cpus) predictions = ms2pip.run() correlation_df = get_complete_spectrum_correlation(predictions, "pearson") diff --git a/conf/base.config b/conf/base.config index d28b255f..389f06d6 100644 --- a/conf/base.config +++ b/conf/base.config @@ -56,4 +56,9 @@ process { withName:CUSTOM_DUMPSOFTWAREVERSIONS { cache = false } + withName:TDF2MZML { + cpus = { check_max( 10 * task.attempt, 'cpus' ) } + memory = { check_max( 10.GB * task.attempt, 'memory' ) } + time = { check_max( 16.h * task.attempt, 'time' ) } + } } diff --git a/modules/local/ms2pip.nf b/modules/local/ms2pip.nf index 453a7416..911e3ce9 100644 --- a/modules/local/ms2pip.nf +++ b/modules/local/ms2pip.nf @@ -1,6 +1,6 @@ process MS2PIP { tag "$meta.id" - label 'process_medium' + label 'process_low' conda "bioconda::ms2pip=3.11.0 bioconda::pyopenms=2.9.1" container 'ghcr.io/jonasscheid/mhcquant:ms2pip' @@ -28,7 +28,8 @@ process MS2PIP { --model_name ${params.ms2pip_model_name} \\ --fragment_error $fragment_error \\ --variable_mods '${params.variable_mods}' \\ - --fixed_mods '${params.fixed_mods}' + --fixed_mods '${params.fixed_mods}' \\ + --num_cpus ${task.cpus} cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/local/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf index bc417ec1..1de1b82e 100644 --- a/modules/local/openms_decoydatabase.nf +++ b/modules/local/openms_decoydatabase.nf @@ -1,6 +1,6 @@ process OPENMS_DECOYDATABASE { tag "$meta.id" - label 'process_medium' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf index bdefb4ac..0577c519 100644 --- a/modules/local/openms_falsediscoveryrate.nf +++ b/modules/local/openms_falsediscoveryrate.nf @@ -1,6 +1,6 @@ process OPENMS_FALSEDISCOVERYRATE { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index 2ed5216e..7c5f8409 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -1,6 +1,6 @@ process OPENMS_FEATURELINKERUNLABELEDKD { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf index 5b96eaeb..c5f6b9c6 100644 --- a/modules/local/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -1,6 +1,6 @@ process OPENMS_IDCONFLICTRESOLVER { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index f86165fe..a2c8ec28 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -1,6 +1,6 @@ process OPENMS_IDFILTER { tag "$meta.id" - label 'process_medium' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf index 7b6be938..f0dc150c 100644 --- a/modules/local/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -1,6 +1,6 @@ process OPENMS_IDMERGER { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index c0c8795b..aaa0efba 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -1,6 +1,6 @@ process OPENMS_MAPALIGNERIDENTIFICATION { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index d285dfa9..fda88260 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -1,6 +1,6 @@ process OPENMS_MAPRTTRANSFORMER { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index 09fa71ae..1c2072fa 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -1,6 +1,6 @@ process OPENMS_MZTABEXPORTER { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index 98655df4..3a576b20 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -1,6 +1,6 @@ process OPENMS_PEPTIDEINDEXER { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index 90068d11..4f2a80d1 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -1,6 +1,6 @@ process OPENMS_PERCOLATORADAPTER { tag "$meta.id" - label 'process_high' + label 'process_low' conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_rtmodel.nf b/modules/local/openms_rtmodel.nf index 4105da5d..021b21c0 100644 --- a/modules/local/openms_rtmodel.nf +++ b/modules/local/openms_rtmodel.nf @@ -1,6 +1,6 @@ process OPENMS_RTMODEL { tag "$meta.id" - label 'process_medium' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_rtpredict.nf b/modules/local/openms_rtpredict.nf index 186b01ea..02b6e488 100644 --- a/modules/local/openms_rtpredict.nf +++ b/modules/local/openms_rtpredict.nf @@ -1,6 +1,6 @@ process OPENMS_RTPREDICT { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index de850614..be784040 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -1,6 +1,6 @@ process OPENMS_TEXTEXPORTER { tag "$meta.id" - label 'process_low' + label 'process_single' conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? diff --git a/modules/local/tdf2mzml.nf b/modules/local/tdf2mzml.nf index 73c6cc18..0f6f59c3 100644 --- a/modules/local/tdf2mzml.nf +++ b/modules/local/tdf2mzml.nf @@ -1,6 +1,6 @@ process TDF2MZML { tag "$meta.id" - label 'process_single' + //label 'process_medium' container "docker.io/mfreitas/tdf2mzml" diff --git a/modules/local/thermorawfileparser.nf b/modules/local/thermorawfileparser.nf index f5b978aa..853b6ea1 100644 --- a/modules/local/thermorawfileparser.nf +++ b/modules/local/thermorawfileparser.nf @@ -1,6 +1,6 @@ process THERMORAWFILEPARSER { tag "$meta.id" - label 'process_medium' + label 'process_low' conda (params.enable_conda ? "bioconda::thermorawfileparser=1.4.2" : null) container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? From ec7e9b3743e3cbe4f8680ec745cb7007034206bc Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 29 Jun 2023 11:12:13 +0000 Subject: [PATCH 041/126] add changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 71780d68..d15cac45 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -11,6 +11,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - DeepLC retention time prediction - MS2PIP peak intensity prediction - Added OpenMS FileFilter to clean mzml after parsing to remove artifacts like empty spectra or precursors with charge 0 +- Optimize ressource allocations ### `Fixed` From df64ea5bbe9e12925617b426ee7ea3dd1e7148b3 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 29 Jun 2023 11:13:00 +0000 Subject: [PATCH 042/126] typo --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d15cac45..12f8789d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -11,7 +11,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - DeepLC retention time prediction - MS2PIP peak intensity prediction - Added OpenMS FileFilter to clean mzml after parsing to remove artifacts like empty spectra or precursors with charge 0 -- Optimize ressource allocations +- Optimize resource allocations ### `Fixed` From 42927e052d70d752f56e27ac2e25357ef707b8ca Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Fri, 30 Jun 2023 16:13:55 +0000 Subject: [PATCH 043/126] Template update for nf-core/tools version 2.9 --- .github/CONTRIBUTING.md | 1 - .github/ISSUE_TEMPLATE/bug_report.yml | 2 +- .github/workflows/awsfulltest.yml | 11 +- .github/workflows/awstest.yml | 10 +- .github/workflows/ci.yml | 2 +- .gitpod.yml | 5 + CHANGELOG.md | 2 +- CITATIONS.md | 6 + README.md | 6 +- assets/methods_description_template.yml | 12 +- assets/multiqc_config.yml | 4 +- assets/nf-core-mhcquant_logo_light.png | Bin 10923 -> 72389 bytes assets/slackreport.json | 2 +- conf/test_full.config | 2 - docs/usage.md | 6 +- lib/NfcoreSchema.groovy | 530 ------------------------ lib/NfcoreTemplate.groovy | 2 +- lib/WorkflowMain.groovy | 37 -- lib/WorkflowMhcquant.groovy | 45 +- main.nf | 16 + nextflow.config | 54 ++- nextflow_schema.json | 36 +- workflows/mhcquant.nf | 25 +- 23 files changed, 177 insertions(+), 639 deletions(-) delete mode 100755 lib/NfcoreSchema.groovy diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 5ab7fd29..85b8f2be 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -116,4 +116,3 @@ To get started: Devcontainer specs: - [DevContainer config](.devcontainer/devcontainer.json) -- [Dockerfile](.devcontainer/Dockerfile) diff --git a/.github/ISSUE_TEMPLATE/bug_report.yml b/.github/ISSUE_TEMPLATE/bug_report.yml index cc533f97..7b4e5554 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.yml +++ b/.github/ISSUE_TEMPLATE/bug_report.yml @@ -42,7 +42,7 @@ body: attributes: label: System information description: | - * Nextflow version _(eg. 22.10.1)_ + * Nextflow version _(eg. 23.04.0)_ * Hardware _(eg. HPC, Desktop, Cloud)_ * Executor _(eg. slurm, local, awsbatch)_ * Container engine: _(e.g. Docker, Singularity, Conda, Podman, Shifter, Charliecloud, or Apptainer)_ diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index be94bacc..31969965 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@v1 + uses: seqeralabs/action-tower-launch@v2 # TODO nf-core: You can customise AWS full pipeline tests as required # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters @@ -22,13 +22,18 @@ jobs: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} compute_env: ${{ secrets.TOWER_COMPUTE_ENV }} + revision: ${{ github.sha }} workdir: s3://${{ secrets.AWS_S3_BUCKET }}/work/mhcquant/work-${{ github.sha }} parameters: | { + "hook_url": "${{ secrets.MEGATESTS_ALERTS_SLACK_HOOK_URL }}", "outdir": "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-${{ github.sha }}" } - profiles: test_full,aws_tower + profiles: test_full + - uses: actions/upload-artifact@v3 with: name: Tower debug log file - path: tower_action_*.log + path: | + tower_action_*.log + tower_action_*.json diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index b0e2d6a9..5b9fa054 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -12,18 +12,22 @@ jobs: steps: # Launch workflow using Tower CLI tool action - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@v1 + uses: seqeralabs/action-tower-launch@v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} compute_env: ${{ secrets.TOWER_COMPUTE_ENV }} + revision: ${{ github.sha }} workdir: s3://${{ secrets.AWS_S3_BUCKET }}/work/mhcquant/work-${{ github.sha }} parameters: | { "outdir": "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-test-${{ github.sha }}" } - profiles: test,aws_tower + profiles: test + - uses: actions/upload-artifact@v3 with: name: Tower debug log file - path: tower_action_*.log + path: | + tower_action_*.log + tower_action_*.json diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 20ce3a06..0d85ee51 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -24,7 +24,7 @@ jobs: strategy: matrix: NXF_VER: - - "22.10.1" + - "23.04.0" - "latest-everything" steps: - name: Check out pipeline code diff --git a/.gitpod.yml b/.gitpod.yml index 85d95ecc..25488dcc 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -1,4 +1,9 @@ image: nfcore/gitpod:latest +tasks: + - name: Update Nextflow and setup pre-commit + command: | + pre-commit install --install-hooks + nextflow self-update vscode: extensions: # based on nf-core.nf-core-extensionpack diff --git a/CHANGELOG.md b/CHANGELOG.md index 6bdadbca..8c796490 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v2.4.1dev - [date] +## v2.4.2dev - [date] Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re/) template. diff --git a/CITATIONS.md b/CITATIONS.md index f19ab2c2..294b745d 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -12,7 +12,10 @@ - [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) + > Andrews, S. (2010). FastQC: A Quality Control Tool for High Throughput Sequence Data [Online]. Available online https://www.bioinformatics.babraham.ac.uk/projects/fastqc/. + - [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) + > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. ## Software packaging/containerisation tools @@ -31,5 +34,8 @@ - [Docker](https://dl.acm.org/doi/10.5555/2600239.2600241) + > Merkel, D. (2014). Docker: lightweight linux containers for consistent development and deployment. Linux Journal, 2014(239), 2. doi: 10.5555/2600239.2600241. + - [Singularity](https://pubmed.ncbi.nlm.nih.gov/28494014/) + > Kurtzer GM, Sochat V, Bauer MW. Singularity: Scientific containers for mobility of compute. PLoS One. 2017 May 11;12(5):e0177459. doi: 10.1371/journal.pone.0177459. eCollection 2017. PubMed PMID: 28494014; PubMed Central PMCID: PMC5426675. diff --git a/README.md b/README.md index 87585fa4..91f6fdec 100644 --- a/README.md +++ b/README.md @@ -2,7 +2,7 @@ [![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) -[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A522.10.1-23aa62.svg)](https://www.nextflow.io/) +[![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) [![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/) [![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/) @@ -66,11 +66,11 @@ nextflow run nf-core/mhcquant \ > provided by the `-c` Nextflow option can be used to provide any configuration _**except for parameters**_; > see [docs](https://nf-co.re/usage/configuration#custom-configuration-files). -For more details, please refer to the [usage documentation](https://nf-co.re/mhcquant/usage) and the [parameter documentation](https://nf-co.re/mhcquant/parameters). +For more details and further functionality, please refer to the [usage documentation](https://nf-co.re/mhcquant/usage) and the [parameter documentation](https://nf-co.re/mhcquant/parameters). ## Pipeline output -To see the the results of a test run with a full size dataset refer to the [results](https://nf-co.re/mhcquant/results) tab on the nf-core website pipeline page. +To see the results of an example test run with a full size dataset refer to the [results](https://nf-co.re/mhcquant/results) tab on the nf-core website pipeline page. For more details about the output files and reports, please refer to the [output documentation](https://nf-co.re/mhcquant/output). diff --git a/assets/methods_description_template.yml b/assets/methods_description_template.yml index b2491dd8..11161424 100644 --- a/assets/methods_description_template.yml +++ b/assets/methods_description_template.yml @@ -3,17 +3,21 @@ description: "Suggested text and references to use when describing pipeline usag section_name: "nf-core/mhcquant Methods Description" section_href: "https://github.com/nf-core/mhcquant" plot_type: "html" -## TODO nf-core: Update the HTML below to your prefered methods description, e.g. add publication citation for this pipeline +## TODO nf-core: Update the HTML below to your preferred methods description, e.g. add publication citation for this pipeline ## You inject any metadata in the Nextflow '${workflow}' object data: |

Methods

-

Data was processed using nf-core/mhcquant v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020).

+

Data was processed using nf-core/mhcquant v${workflow.manifest.version} ${doi_text} of the nf-core collection of workflows (Ewels et al., 2020), utilising reproducible software environments from the Bioconda (Grüning et al., 2018) and Biocontainers (da Veiga Leprevost et al., 2017) projects.

The pipeline was executed with Nextflow v${workflow.nextflow.version} (Di Tommaso et al., 2017) with the following command:

${workflow.commandLine}
+

${tool_citations}

References

    -
  • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. https://doi.org/10.1038/nbt.3820
    • -
  • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. https://doi.org/10.1038/s41587-020-0439-x
    • +
  • Di Tommaso, P., Chatzou, M., Floden, E. W., Barja, P. P., Palumbo, E., & Notredame, C. (2017). Nextflow enables reproducible computational workflows. Nature Biotechnology, 35(4), 316-319. doi: 10.1038/nbt.3820
    • +
  • Ewels, P. A., Peltzer, A., Fillinger, S., Patel, H., Alneberg, J., Wilm, A., Garcia, M. U., Di Tommaso, P., & Nahnsen, S. (2020). The nf-core framework for community-curated bioinformatics pipelines. Nature Biotechnology, 38(3), 276-278. doi: 10.1038/s41587-020-0439-x
    • +
  • Grüning, B., Dale, R., Sjödin, A., Chapman, B. A., Rowe, J., Tomkins-Tinch, C. H., Valieris, R., Köster, J., & Bioconda Team. (2018). Bioconda: sustainable and comprehensive software distribution for the life sciences. Nature Methods, 15(7), 475–476. doi: 10.1038/s41592-018-0046-7
    • +
  • da Veiga Leprevost, F., Grüning, B. A., Alves Aflitos, S., Röst, H. L., Uszkoreit, J., Barsnes, H., Vaudel, M., Moreno, P., Gatto, L., Weber, J., Bai, M., Jimenez, R. C., Sachsenberg, T., Pfeuffer, J., Vera Alvarez, R., Griss, J., Nesvizhskii, A. I., & Perez-Riverol, Y. (2017). BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics (Oxford, England), 33(16), 2580–2582. doi: 10.1093/bioinformatics/btx192
    • + ${tool_bibliography}
Notes:
diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 43bfdcf6..09392396 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,7 +1,7 @@ report_comment: > - This report has been generated by the nf-core/mhcquant + This report has been generated by the nf-core/mhcquant analysis pipeline. 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with errors<% } %>", "fields": [ diff --git a/conf/test_full.config b/conf/test_full.config index c6f3250c..0158c321 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -10,8 +10,6 @@ ---------------------------------------------------------------------------------------- */ -cleanup = true - params { config_profile_name = 'Full test profile' config_profile_description = 'Full test dataset to check pipeline function' diff --git a/docs/usage.md b/docs/usage.md index 3a4a1543..e7a4bc6e 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -57,7 +57,7 @@ An [example samplesheet](../assets/samplesheet.csv) has been provided with the p The typical command for running the pipeline is as follows: ```bash -nextflow run nf-core/mhcquant --input samplesheet.csv --outdir --genome GRCh37 -profile docker +nextflow run nf-core/mhcquant --input ./samplesheet.csv --outdir ./results --genome GRCh37 -profile docker ``` This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. @@ -76,7 +76,8 @@ If you wish to repeatedly use the same parameters for multiple runs, rather than Pipeline settings can be provided in a `yaml` or `json` file via `-params-file `. > ⚠️ Do not use `-c ` to specify parameters as this will result in errors. Custom config files specified with `-c` must only be used for [tuning process resource specifications](https://nf-co.re/docs/usage/configuration#tuning-workflow-resources), other infrastructural tweaks (such as output directories), or module arguments (args). -> The above pipeline run specified with a params file in yaml format: + +The above pipeline run specified with a params file in yaml format: ```bash nextflow run nf-core/mhcquant -profile docker -params-file params.yaml @@ -88,7 +89,6 @@ with `params.yaml` containing: input: './samplesheet.csv' outdir: './results/' genome: 'GRCh37' -input: 'data' <...> ``` diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy deleted file mode 100755 index 9b34804d..00000000 --- a/lib/NfcoreSchema.groovy +++ /dev/null @@ -1,530 +0,0 @@ -// -// This file holds several functions used to perform JSON parameter validation, help and summary rendering for the nf-core pipeline template. -// - -import nextflow.Nextflow -import org.everit.json.schema.Schema -import org.everit.json.schema.loader.SchemaLoader -import org.everit.json.schema.ValidationException -import org.json.JSONObject -import org.json.JSONTokener -import org.json.JSONArray -import groovy.json.JsonSlurper -import groovy.json.JsonBuilder - -class NfcoreSchema { - - // - // Resolve Schema path relative to main workflow directory - // - public static String getSchemaPath(workflow, schema_filename='nextflow_schema.json') { - return "${workflow.projectDir}/${schema_filename}" - } - - // - // Function to loop over all parameters defined in schema and check - // whether the given parameters adhere to the specifications - // - /* groovylint-disable-next-line UnusedPrivateMethodParameter */ - public static void validateParameters(workflow, params, log, schema_filename='nextflow_schema.json') { - def has_error = false - //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~// - // Check for nextflow core params and unexpected params - def json = new File(getSchemaPath(workflow, schema_filename=schema_filename)).text - def Map schemaParams = (Map) new JsonSlurper().parseText(json).get('definitions') - def nf_params = [ - // Options for base `nextflow` command - 'bg', - 'c', - 'C', - 'config', - 'd', - 'D', - 'dockerize', - 'h', - 'log', - 'q', - 'quiet', - 'syslog', - 'v', - - // Options for `nextflow run` command - 'ansi', - 'ansi-log', - 'bg', - 'bucket-dir', - 'c', - 'cache', - 'config', - 'dsl2', - 'dump-channels', - 'dump-hashes', - 'E', - 'entry', - 'latest', - 'lib', - 'main-script', - 'N', - 'name', - 'offline', - 'params-file', - 'pi', - 'plugins', - 'poll-interval', - 'pool-size', - 'profile', - 'ps', - 'qs', - 'queue-size', - 'r', - 'resume', - 'revision', - 'stdin', - 'stub', - 'stub-run', - 'test', - 'w', - 'with-apptainer', - 'with-charliecloud', - 'with-conda', - 'with-dag', - 'with-docker', - 'with-mpi', - 'with-notification', - 'with-podman', - 'with-report', - 'with-singularity', - 'with-timeline', - 'with-tower', - 'with-trace', - 'with-weblog', - 'without-docker', - 'without-podman', - 'work-dir' - ] - def unexpectedParams = [] - - // Collect expected parameters from the schema - def expectedParams = [] - def enums = [:] - for (group in schemaParams) { - for (p in group.value['properties']) { - expectedParams.push(p.key) - if (group.value['properties'][p.key].containsKey('enum')) { - enums[p.key] = group.value['properties'][p.key]['enum'] - } - } - } - - for (specifiedParam in params.keySet()) { - // nextflow params - if (nf_params.contains(specifiedParam)) { - log.error "ERROR: You used a core Nextflow option with two hyphens: '--${specifiedParam}'. Please resubmit with '-${specifiedParam}'" - has_error = true - } - // unexpected params - def params_ignore = params.schema_ignore_params.split(',') + 'schema_ignore_params' - def expectedParamsLowerCase = expectedParams.collect{ it.replace("-", "").toLowerCase() } - def specifiedParamLowerCase = specifiedParam.replace("-", "").toLowerCase() - def isCamelCaseBug = (specifiedParam.contains("-") && !expectedParams.contains(specifiedParam) && expectedParamsLowerCase.contains(specifiedParamLowerCase)) - if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam) && !isCamelCaseBug) { - // Temporarily remove camelCase/camel-case params #1035 - def unexpectedParamsLowerCase = unexpectedParams.collect{ it.replace("-", "").toLowerCase()} - if (!unexpectedParamsLowerCase.contains(specifiedParamLowerCase)){ - unexpectedParams.push(specifiedParam) - } - } - } - - //~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~// - // Validate parameters against the schema - InputStream input_stream = new File(getSchemaPath(workflow, schema_filename=schema_filename)).newInputStream() - JSONObject raw_schema = new JSONObject(new JSONTokener(input_stream)) - - // Remove anything that's in params.schema_ignore_params - raw_schema = removeIgnoredParams(raw_schema, params) - - Schema schema = SchemaLoader.load(raw_schema) - - // Clean the parameters - def cleanedParams = cleanParameters(params) - - // Convert to JSONObject - def jsonParams = new JsonBuilder(cleanedParams) - JSONObject params_json = new JSONObject(jsonParams.toString()) - - // Validate - try { - schema.validate(params_json) - } catch (ValidationException e) { - println '' - log.error 'ERROR: Validation of pipeline parameters failed!' - JSONObject exceptionJSON = e.toJSON() - printExceptions(exceptionJSON, params_json, log, enums) - println '' - has_error = true - } - - // Check for unexpected parameters - if (unexpectedParams.size() > 0) { - Map colors = NfcoreTemplate.logColours(params.monochrome_logs) - println '' - def warn_msg = 'Found unexpected parameters:' - for (unexpectedParam in unexpectedParams) { - warn_msg = warn_msg + "\n* --${unexpectedParam}: ${params[unexpectedParam].toString()}" - } - log.warn warn_msg - log.info "- ${colors.dim}Ignore this warning: params.schema_ignore_params = \"${unexpectedParams.join(',')}\" ${colors.reset}" - println '' - } - - if (has_error) { - Nextflow.error('Exiting!') - } - } - - // - // Beautify parameters for --help - // - public static String paramsHelp(workflow, params, command, schema_filename='nextflow_schema.json') { - Map colors = NfcoreTemplate.logColours(params.monochrome_logs) - Integer num_hidden = 0 - String output = '' - output += 'Typical pipeline command:\n\n' - output += " ${colors.cyan}${command}${colors.reset}\n\n" - Map params_map = paramsLoad(getSchemaPath(workflow, schema_filename=schema_filename)) - Integer max_chars = paramsMaxChars(params_map) + 1 - Integer desc_indent = max_chars + 14 - Integer dec_linewidth = 160 - desc_indent - for (group in params_map.keySet()) { - Integer num_params = 0 - String group_output = colors.underlined + colors.bold + group + colors.reset + '\n' - def group_params = params_map.get(group) // This gets the parameters of that particular group - for (param in group_params.keySet()) { - if (group_params.get(param).hidden && !params.show_hidden_params) { - num_hidden += 1 - continue; - } - def type = '[' + group_params.get(param).type + ']' - def description = group_params.get(param).description - def defaultValue = group_params.get(param).default != null ? " [default: " + group_params.get(param).default.toString() + "]" : '' - def description_default = description + colors.dim + defaultValue + colors.reset - // Wrap long description texts - // Loosely based on https://dzone.com/articles/groovy-plain-text-word-wrap - if (description_default.length() > dec_linewidth){ - List olines = [] - String oline = "" // " " * indent - description_default.split(" ").each() { wrd -> - if ((oline.size() + wrd.size()) <= dec_linewidth) { - oline += wrd + " " - } else { - olines += oline - oline = wrd + " " - } - } - olines += oline - description_default = olines.join("\n" + " " * desc_indent) - } - group_output += " --" + param.padRight(max_chars) + colors.dim + type.padRight(10) + colors.reset + description_default + '\n' - num_params += 1 - } - group_output += '\n' - if (num_params > 0){ - output += group_output - } - } - if (num_hidden > 0){ - output += colors.dim + "!! Hiding $num_hidden params, use --show_hidden_params to show them !!\n" + colors.reset - } - output += NfcoreTemplate.dashedLine(params.monochrome_logs) - return output - } - - // - // Groovy Map summarising parameters/workflow options used by the pipeline - // - public static LinkedHashMap paramsSummaryMap(workflow, params, schema_filename='nextflow_schema.json') { - // Get a selection of core Nextflow workflow options - def Map workflow_summary = [:] - if (workflow.revision) { - workflow_summary['revision'] = workflow.revision - } - workflow_summary['runName'] = workflow.runName - if (workflow.containerEngine) { - workflow_summary['containerEngine'] = workflow.containerEngine - } - if (workflow.container) { - workflow_summary['container'] = workflow.container - } - workflow_summary['launchDir'] = workflow.launchDir - workflow_summary['workDir'] = workflow.workDir - workflow_summary['projectDir'] = workflow.projectDir - workflow_summary['userName'] = workflow.userName - workflow_summary['profile'] = workflow.profile - workflow_summary['configFiles'] = workflow.configFiles.join(', ') - - // Get pipeline parameters defined in JSON Schema - def Map params_summary = [:] - def params_map = paramsLoad(getSchemaPath(workflow, schema_filename=schema_filename)) - for (group in params_map.keySet()) { - def sub_params = new LinkedHashMap() - def group_params = params_map.get(group) // This gets the parameters of that particular group - for (param in group_params.keySet()) { - if (params.containsKey(param)) { - def params_value = params.get(param) - def schema_value = group_params.get(param).default - def param_type = group_params.get(param).type - if (schema_value != null) { - if (param_type == 'string') { - if (schema_value.contains('$projectDir') || schema_value.contains('${projectDir}')) { - def sub_string = schema_value.replace('\$projectDir', '') - sub_string = sub_string.replace('\${projectDir}', '') - if (params_value.contains(sub_string)) { - schema_value = params_value - } - } - if (schema_value.contains('$params.outdir') || schema_value.contains('${params.outdir}')) { - def sub_string = schema_value.replace('\$params.outdir', '') - sub_string = sub_string.replace('\${params.outdir}', '') - if ("${params.outdir}${sub_string}" == params_value) { - schema_value = params_value - } - } - } - } - - // We have a default in the schema, and this isn't it - if (schema_value != null && params_value != schema_value) { - sub_params.put(param, params_value) - } - // No default in the schema, and this isn't empty - else if (schema_value == null && params_value != "" && params_value != null && params_value != false) { - sub_params.put(param, params_value) - } - } - } - params_summary.put(group, sub_params) - } - return [ 'Core Nextflow options' : workflow_summary ] << params_summary - } - - // - // Beautify parameters for summary and return as string - // - public static String paramsSummaryLog(workflow, params) { - Map colors = NfcoreTemplate.logColours(params.monochrome_logs) - String output = '' - def params_map = paramsSummaryMap(workflow, params) - def max_chars = paramsMaxChars(params_map) - for (group in params_map.keySet()) { - def group_params = params_map.get(group) // This gets the parameters of that particular group - if (group_params) { - output += colors.bold + group + colors.reset + '\n' - for (param in group_params.keySet()) { - output += " " + colors.blue + param.padRight(max_chars) + ": " + colors.green + group_params.get(param) + colors.reset + '\n' - } - output += '\n' - } - } - output += "!! Only displaying parameters that differ from the pipeline defaults !!\n" - output += NfcoreTemplate.dashedLine(params.monochrome_logs) - return output - } - - // - // Loop over nested exceptions and print the causingException - // - private static void printExceptions(ex_json, params_json, log, enums, limit=5) { - def causingExceptions = ex_json['causingExceptions'] - if (causingExceptions.length() == 0) { - def m = ex_json['message'] =~ /required key \[([^\]]+)\] not found/ - // Missing required param - if (m.matches()) { - log.error "* Missing required parameter: --${m[0][1]}" - } - // Other base-level error - else if (ex_json['pointerToViolation'] == '#') { - log.error "* ${ex_json['message']}" - } - // Error with specific param - else { - def param = ex_json['pointerToViolation'] - ~/^#\// - def param_val = params_json[param].toString() - if (enums.containsKey(param)) { - def error_msg = "* --${param}: '${param_val}' is not a valid choice (Available choices" - if (enums[param].size() > limit) { - log.error "${error_msg} (${limit} of ${enums[param].size()}): ${enums[param][0..limit-1].join(', ')}, ... )" - } else { - log.error "${error_msg}: ${enums[param].join(', ')})" - } - } else { - log.error "* --${param}: ${ex_json['message']} (${param_val})" - } - } - } - for (ex in causingExceptions) { - printExceptions(ex, params_json, log, enums) - } - } - - // - // Remove an element from a JSONArray - // - private static JSONArray removeElement(json_array, element) { - def list = [] - int len = json_array.length() - for (int i=0;i - if(raw_schema.keySet().contains('definitions')){ - raw_schema.definitions.each { definition -> - for (key in definition.keySet()){ - if (definition[key].get("properties").keySet().contains(ignore_param)){ - // Remove the param to ignore - definition[key].get("properties").remove(ignore_param) - // If the param was required, change this - if (definition[key].has("required")) { - def cleaned_required = removeElement(definition[key].required, ignore_param) - definition[key].put("required", cleaned_required) - } - } - } - } - } - if(raw_schema.keySet().contains('properties') && raw_schema.get('properties').keySet().contains(ignore_param)) { - raw_schema.get("properties").remove(ignore_param) - } - if(raw_schema.keySet().contains('required') && raw_schema.required.contains(ignore_param)) { - def cleaned_required = removeElement(raw_schema.required, ignore_param) - raw_schema.put("required", cleaned_required) - } - } - return raw_schema - } - - // - // Clean and check parameters relative to Nextflow native classes - // - private static Map cleanParameters(params) { - def new_params = params.getClass().newInstance(params) - for (p in params) { - // remove anything evaluating to false - if (!p['value']) { - new_params.remove(p.key) - } - // Cast MemoryUnit to String - if (p['value'].getClass() == nextflow.util.MemoryUnit) { - new_params.replace(p.key, p['value'].toString()) - } - // Cast Duration to String - if (p['value'].getClass() == nextflow.util.Duration) { - new_params.replace(p.key, p['value'].toString().replaceFirst(/d(?!\S)/, "day")) - } - // Cast LinkedHashMap to String - if (p['value'].getClass() == LinkedHashMap) { - new_params.replace(p.key, p['value'].toString()) - } - } - return new_params - } - - // - // This function tries to read a JSON params file - // - private static LinkedHashMap paramsLoad(String json_schema) { - def params_map = new LinkedHashMap() - try { - params_map = paramsRead(json_schema) - } catch (Exception e) { - println "Could not read parameters settings from JSON. $e" - params_map = new LinkedHashMap() - } - return params_map - } - - // - // Method to actually read in JSON file using Groovy. - // Group (as Key), values are all parameters - // - Parameter1 as Key, Description as Value - // - Parameter2 as Key, Description as Value - // .... - // Group - // - - private static LinkedHashMap paramsRead(String json_schema) throws Exception { - def json = new File(json_schema).text - def Map schema_definitions = (Map) new JsonSlurper().parseText(json).get('definitions') - def Map schema_properties = (Map) new JsonSlurper().parseText(json).get('properties') - /* Tree looks like this in nf-core schema - * definitions <- this is what the first get('definitions') gets us - group 1 - title - description - properties - parameter 1 - type - description - parameter 2 - type - description - group 2 - title - description - properties - parameter 1 - type - description - * properties <- parameters can also be ungrouped, outside of definitions - parameter 1 - type - description - */ - - // Grouped params - def params_map = new LinkedHashMap() - schema_definitions.each { key, val -> - def Map group = schema_definitions."$key".properties // Gets the property object of the group - def title = schema_definitions."$key".title - def sub_params = new LinkedHashMap() - group.each { innerkey, value -> - sub_params.put(innerkey, value) - } - params_map.put(title, sub_params) - } - - // Ungrouped params - def ungrouped_params = new LinkedHashMap() - schema_properties.each { innerkey, value -> - ungrouped_params.put(innerkey, value) - } - params_map.put("Other parameters", ungrouped_params) - - return params_map - } - - // - // Get maximum number of characters across all parameter names - // - private static Integer paramsMaxChars(params_map) { - Integer max_chars = 0 - for (group in params_map.keySet()) { - def group_params = params_map.get(group) // This gets the parameters of that particular group - for (param in group_params.keySet()) { - if (param.size() > max_chars) { - max_chars = param.size() - } - } - } - return max_chars - } -} diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy index 25a0a74a..408951ae 100755 --- a/lib/NfcoreTemplate.groovy +++ b/lib/NfcoreTemplate.groovy @@ -128,7 +128,7 @@ class NfcoreTemplate { def email_html = html_template.toString() // Render the sendmail template - def max_multiqc_email_size = params.max_multiqc_email_size as nextflow.util.MemoryUnit + def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as nextflow.util.MemoryUnit def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "$projectDir", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes() ] def sf = new File("$projectDir/assets/sendmail_template.txt") def sendmail_template = engine.createTemplate(sf).make(smail_fields) diff --git a/lib/WorkflowMain.groovy b/lib/WorkflowMain.groovy index 76b4668e..071d1c24 100755 --- a/lib/WorkflowMain.groovy +++ b/lib/WorkflowMain.groovy @@ -20,40 +20,11 @@ class WorkflowMain { " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" } - // - // Generate help string - // - public static String help(workflow, params) { - def command = "nextflow run ${workflow.manifest.name} --input samplesheet.csv --genome GRCh37 -profile docker" - def help_string = '' - help_string += NfcoreTemplate.logo(workflow, params.monochrome_logs) - help_string += NfcoreSchema.paramsHelp(workflow, params, command) - help_string += '\n' + citation(workflow) + '\n' - help_string += NfcoreTemplate.dashedLine(params.monochrome_logs) - return help_string - } - - // - // Generate parameter summary log string - // - public static String paramsSummaryLog(workflow, params) { - def summary_log = '' - summary_log += NfcoreTemplate.logo(workflow, params.monochrome_logs) - summary_log += NfcoreSchema.paramsSummaryLog(workflow, params) - summary_log += '\n' + citation(workflow) + '\n' - summary_log += NfcoreTemplate.dashedLine(params.monochrome_logs) - return summary_log - } // // Validate parameters and print summary to screen // public static void initialise(workflow, params, log) { - // Print help to screen if required - if (params.help) { - log.info help(workflow, params) - System.exit(0) - } // Print workflow version and exit on --version if (params.version) { @@ -62,14 +33,6 @@ class WorkflowMain { System.exit(0) } - // Print parameter summary log to screen - log.info paramsSummaryLog(workflow, params) - - // Validate workflow parameters via the JSON schema - if (params.validate_params) { - NfcoreSchema.validateParameters(workflow, params, log) - } - // Check that a -profile or Nextflow config has been provided to run the pipeline NfcoreTemplate.checkConfigProvided(workflow, log) diff --git a/lib/WorkflowMhcquant.groovy b/lib/WorkflowMhcquant.groovy index 044727c5..6a90d5ab 100755 --- a/lib/WorkflowMhcquant.groovy +++ b/lib/WorkflowMhcquant.groovy @@ -11,6 +11,7 @@ class WorkflowMhcquant { // Check and validate parameters // public static void initialise(params, log) { + genomeExistsError(params, log) @@ -46,15 +47,57 @@ class WorkflowMhcquant { return yaml_file_text } - public static String methodsDescriptionText(run_workflow, mqc_methods_yaml) { + // + // Generate methods description for MultiQC + // + + public static String toolCitationText(params) { + + // TODO Optionally add in-text citation tools to this list. + // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "Tool (Foo et al. 2023)" : "", + // Uncomment function in methodsDescriptionText to render in MultiQC report + def citation_text = [ + "Tools used in the workflow included:", + "FastQC (Andrews 2010),", + "MultiQC (Ewels et al. 2016)", + "." + ].join(' ').trim() + + return citation_text + } + + public static String toolBibliographyText(params) { + + // TODO Optionally add bibliographic entries to this list. + // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "

  • Author (2023) Pub name, Journal, DOI
    • " : "", + // Uncomment function in methodsDescriptionText to render in MultiQC report + def reference_text = [ + "
  • Andrews S, (2010) FastQC, URL: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/).
    • ", + "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. doi: /10.1093/bioinformatics/btw354
    • " + ].join(' ').trim() + + return reference_text + } + + public static String methodsDescriptionText(run_workflow, mqc_methods_yaml, params) { // Convert to a named map so can be used as with familar NXF ${workflow} variable syntax in the MultiQC YML file def meta = [:] meta.workflow = run_workflow.toMap() meta["manifest_map"] = run_workflow.manifest.toMap() + // Pipeline DOI meta["doi_text"] = meta.manifest_map.doi ? "(doi: ${meta.manifest_map.doi})" : "" meta["nodoi_text"] = meta.manifest_map.doi ? "": "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " + // Tool references + meta["tool_citations"] = "" + meta["tool_bibliography"] = "" + + // TODO Only uncomment below if logic in toolCitationText/toolBibliographyText has been filled! + //meta["tool_citations"] = toolCitationText(params).replaceAll(", \\.", ".").replaceAll("\\. \\.", ".").replaceAll(", \\.", ".") + //meta["tool_bibliography"] = toolBibliographyText(params) + + def methods_text = mqc_methods_yaml.text def engine = new SimpleTemplateEngine() diff --git a/main.nf b/main.nf index 228e81a3..5ef5cf6e 100644 --- a/main.nf +++ b/main.nf @@ -25,6 +25,22 @@ params.fasta = WorkflowMain.getGenomeAttribute(params, 'fasta') ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ +include { validateParameters; paramsHelp } from 'plugin/nf-validation' + +// Print help message if needed +if (params.help) { + def logo = NfcoreTemplate.logo(workflow, params.monochrome_logs) + def citation = '\n' + WorkflowMain.citation(workflow) + '\n' + def String command = "nextflow run ${workflow.manifest.name} --input samplesheet.csv --genome GRCh37 -profile docker" + log.info logo + paramsHelp(command) + citation + NfcoreTemplate.dashedLine(params.monochrome_logs) + System.exit(0) +} + +// Validate input parameters +if (params.validate_params) { + validateParameters() +} + WorkflowMain.initialise(workflow, params, log) /* diff --git a/nextflow.config b/nextflow.config index 7e142d3c..0839736c 100644 --- a/nextflow.config +++ b/nextflow.config @@ -12,12 +12,12 @@ params { // TODO nf-core: Specify your pipeline's command line flags // Input options input = null - - // References genome = null igenomes_base = 's3://ngi-igenomes/igenomes' igenomes_ignore = false + + // MultiQC options multiqc_config = null multiqc_title = null @@ -27,7 +27,6 @@ params { // Boilerplate options outdir = null - tracedir = "${params.outdir}/pipeline_info" publish_dir_mode = 'copy' email = null email_on_fail = null @@ -36,19 +35,15 @@ params { hook_url = null help = false version = false - validate_params = true - show_hidden_params = false - schema_ignore_params = 'genomes' - // Config options + config_profile_name = null + config_profile_description = null custom_config_version = 'master' custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" - config_profile_description = null config_profile_contact = null config_profile_url = null - config_profile_name = null - + // Max resource options // Defaults only, expecting to be overwritten @@ -56,6 +51,13 @@ params { max_cpus = 16 max_time = '240.h' + // Schema validation default options + validationFailUnrecognisedParams = false + validationLenientMode = false + validationSchemaIgnoreParams = 'genomes' + validationShowHiddenParams = false + validate_params = true + } // Load base.config by default for all pipelines @@ -75,13 +77,11 @@ try { // } catch (Exception e) { // System.err.println("WARNING: Could not load nf-core/config/mhcquant profiles: ${params.custom_config_base}/pipeline/mhcquant.config") // } - - profiles { debug { dumpHashes = true process.beforeScript = 'echo $HOSTNAME' - cleanup = false + cleanup = false } conda { conda.enabled = true @@ -104,7 +104,6 @@ profiles { } docker { docker.enabled = true - docker.registry = 'quay.io' docker.userEmulation = true conda.enabled = false singularity.enabled = false @@ -128,7 +127,6 @@ profiles { } podman { podman.enabled = true - podman.registry = 'quay.io' conda.enabled = false docker.enabled = false singularity.enabled = false @@ -172,6 +170,18 @@ profiles { test_full { includeConfig 'conf/test_full.config' } } +// Set default registry for Apptainer, Docker, Podman and Singularity independent of -profile +// Will not be used unless Apptainer / Docker / Podman / Singularity are enabled +// Set to your registry if you have a mirror of containers +apptainer.registry = 'quay.io' +docker.registry = 'quay.io' +podman.registry = 'quay.io' +singularity.registry = 'quay.io' + +// Nextflow plugins +plugins { + id 'nf-validation' // Validation of pipeline parameters and creation of an input channel from a sample sheet +} // Load igenomes.config if required if (!params.igenomes_ignore) { @@ -179,8 +189,6 @@ if (!params.igenomes_ignore) { } else { params.genomes = [:] } - - // Export these variables to prevent local Python/R libraries from conflicting with those in the container // The JULIA depot path has been adjusted to a fixed path `/usr/local/share/julia` that needs to be used for packages in the container. // See https://apeltzer.github.io/post/03-julia-lang-nextflow/ for details on that. Once we have a common agreement on where to keep Julia packages, this is adjustable. @@ -198,19 +206,19 @@ process.shell = ['/bin/bash', '-euo', 'pipefail'] def trace_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') timeline { enabled = true - file = "${params.tracedir}/execution_timeline_${trace_timestamp}.html" + file = "${params.outdir}/pipeline_info/execution_timeline_${trace_timestamp}.html" } report { enabled = true - file = "${params.tracedir}/execution_report_${trace_timestamp}.html" + file = "${params.outdir}/pipeline_info/execution_report_${trace_timestamp}.html" } trace { enabled = true - file = "${params.tracedir}/execution_trace_${trace_timestamp}.txt" + file = "${params.outdir}/pipeline_info/execution_trace_${trace_timestamp}.txt" } dag { enabled = true - file = "${params.tracedir}/pipeline_dag_${trace_timestamp}.html" + file = "${params.outdir}/pipeline_info/pipeline_dag_${trace_timestamp}.html" } manifest { @@ -219,8 +227,8 @@ manifest { homePage = 'https://github.com/nf-core/mhcquant' description = """Identify and quantify peptides from mass spectrometry raw data""" mainScript = 'main.nf' - nextflowVersion = '!>=22.10.1' - version = '2.4.1dev' + nextflowVersion = '!>=23.04.0' + version = '2.4.2dev' doi = '' } diff --git a/nextflow_schema.json b/nextflow_schema.json index 395dcc1f..180e3ac2 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -15,9 +15,9 @@ "input": { "type": "string", "format": "file-path", + "exists": true, "mimetype": "text/csv", "pattern": "^\\S+\\.csv$", - "schema": "assets/schema_input.json", "description": "Path to comma-separated file containing information about the samples in the experiment.", "help_text": "You will need to create a design file with information about the samples in your experiment before running the pipeline. Use this parameter to specify its location. It has to be a comma-separated file with 3 columns, and a header row. See [usage docs](https://nf-co.re/mhcquant/usage#samplesheet-input).", "fa_icon": "fas fa-file-csv" @@ -57,6 +57,7 @@ "fasta": { "type": "string", "format": "file-path", + "exists": true, "mimetype": "text/plain", "pattern": "^\\S+\\.fn?a(sta)?(\\.gz)?$", "description": "Path to FASTA genome file.", @@ -157,7 +158,7 @@ "description": "Maximum amount of time that can be requested for any single job.", "default": "240.h", "fa_icon": "far fa-clock", - "pattern": "^(\\d+\\.?\\s*(s|m|h|day)\\s*)+$", + "pattern": "^(\\d+\\.?\\s*(s|m|h|d|day)\\s*)+$", "hidden": true, "help_text": "Use to set an upper-limit for the time requirement for each process. Should be a string in the format integer-unit e.g. `--max_time '2.h'`" } @@ -174,12 +175,14 @@ "type": "boolean", "description": "Display help text.", "fa_icon": "fas fa-question-circle", + "default": false, "hidden": true }, "version": { "type": "boolean", "description": "Display version and exit.", "fa_icon": "fas fa-question-circle", + "default": false, "hidden": true }, "publish_dir_mode": { @@ -203,6 +206,7 @@ "type": "boolean", "description": "Send plain-text email instead of HTML.", "fa_icon": "fas fa-remove-format", + "default": false, "hidden": true }, "max_multiqc_email_size": { @@ -217,6 +221,7 @@ "type": "boolean", "description": "Do not use coloured log outputs.", "fa_icon": "fas fa-palette", + "default": false, "hidden": true }, "hook_url": { @@ -228,6 +233,7 @@ }, "multiqc_config": { "type": "string", + "format": "file-path", "description": "Custom config file to supply to MultiQC.", "fa_icon": "fas fa-cog", "hidden": true @@ -243,13 +249,6 @@ "description": "Custom MultiQC yaml file containing HTML including a methods description.", "fa_icon": "fas fa-cog" }, - "tracedir": { - "type": "string", - "description": "Directory to keep pipeline Nextflow logs and reports.", - "default": "${params.outdir}/pipeline_info", - "fa_icon": "fas fa-cogs", - "hidden": true - }, "validate_params": { "type": "boolean", "description": "Boolean whether to validate parameters against the schema at runtime", @@ -257,12 +256,29 @@ "fa_icon": "fas fa-check-square", "hidden": true }, - "show_hidden_params": { + "validationShowHiddenParams": { "type": "boolean", "fa_icon": "far fa-eye-slash", "description": "Show all params when using `--help`", + "default": false, "hidden": true, "help_text": "By default, parameters set as _hidden_ in the schema are not shown on the command line when a user runs with `--help`. Specifying this option will tell the pipeline to show all parameters." + }, + "validationFailUnrecognisedParams": { + "type": "boolean", + "fa_icon": "far fa-check-circle", + "description": "Validation of parameters fails when an unrecognised parameter is found.", + "default": false, + "hidden": true, + "help_text": "By default, when an unrecognised parameter is found, it returns a warinig." + }, + "validationLenientMode": { + "type": "boolean", + "fa_icon": "far fa-check-circle", + "description": "Validation of parameters in lenient more.", + "default": false, + "hidden": true, + "help_text": "Allows string values that are parseable as numbers or booleans. For further information see [JSONSchema docs](https://github.com/everit-org/json-schema#lenient-mode)." } } } diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 069a32a9..a02bf0a1 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -1,21 +1,19 @@ /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - VALIDATE INPUTS + PRINT PARAMS SUMMARY ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -def summary_params = NfcoreSchema.paramsSummaryMap(workflow, params) +include { paramsSummaryLog; paramsSummaryMap } from 'plugin/nf-validation' -// Validate input parameters -WorkflowMhcquant.initialise(params, log) +def logo = NfcoreTemplate.logo(workflow, params.monochrome_logs) +def citation = '\n' + WorkflowMain.citation(workflow) + '\n' +def summary_params = paramsSummaryMap(workflow) -// TODO nf-core: Add all file path parameters for the pipeline to the list below -// Check input path parameters to see if they exist -def checkPathParamList = [ params.input, params.multiqc_config, params.fasta ] -for (param in checkPathParamList) { if (param) { file(param, checkIfExists: true) } } +// Print parameter summary log to screen +log.info logo + paramsSummaryLog(workflow) + citation -// Check mandatory parameters -if (params.input) { ch_input = file(params.input) } else { exit 1, 'Input samplesheet not specified!' } +WorkflowMhcquant.initialise(params, log) /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -69,9 +67,12 @@ workflow MHCQUANT { // SUBWORKFLOW: Read in samplesheet, validate and stage input files // INPUT_CHECK ( - ch_input + file(params.input) ) ch_versions = ch_versions.mix(INPUT_CHECK.out.versions) + // TODO: OPTIONAL, you can use nf-validation plugin to create an input channel from the samplesheet with Channel.fromSamplesheet("input") + // See the documentation https://nextflow-io.github.io/nf-validation/samplesheets/fromSamplesheet/ + // ! There is currently no tooling to help you write a sample sheet schema // // MODULE: Run FastQC @@ -91,7 +92,7 @@ workflow MHCQUANT { workflow_summary = WorkflowMhcquant.paramsSummaryMultiqc(workflow, summary_params) ch_workflow_summary = Channel.value(workflow_summary) - methods_description = WorkflowMhcquant.methodsDescriptionText(workflow, ch_multiqc_custom_methods_description) + methods_description = WorkflowMhcquant.methodsDescriptionText(workflow, ch_multiqc_custom_methods_description, params) ch_methods_description = Channel.value(methods_description) ch_multiqc_files = Channel.empty() From 8f3e24275542396128bd030748141dde9dc8473e Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Tue, 11 Jul 2023 14:08:17 +0200 Subject: [PATCH 044/126] Fixed extra flag for ms2pip --- modules/local/openms_psmfeatureextractor.nf | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index 1d89a144..19c9f27e 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -21,8 +21,10 @@ process OPENMS_PSMFEATUREEXTRACTOR { def prefix = task.ext.prefix ?: "${merged.baseName}_psm" def args = task.ext.args ?: '' def extra_features = "" - if(params.use_deeplc){ + if(params.use_deeplc || params.use_ms2pip){ extra_features = "-extra" + } + if(params.use_deeplc){ if(params.add_abs_rt_error){ extra_features = "${extra_features} deeplc_abs_error" } From 14b71c234cf305c9ea6b1bad36dfd0d73520fedd Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Wed, 19 Jul 2023 14:42:47 +0200 Subject: [PATCH 045/126] add loading modules.conf again --- conf/modules.config | 3 +-- nextflow.config | 4 +++- 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index dafddb66..150e20e9 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -16,7 +16,6 @@ process { path: {"${params.outdir}/${task.process.tokenize(':')[-1].tokenize('_')[0].toLowerCase()}"}, mode: params.publish_dir_mode, saveAs: {filename -> filename.equals('versions.yml') ? null : filename}, - enabled: false ] withName: 'SAMPLESHEET_CHECK' { @@ -164,7 +163,7 @@ process { withName: 'OPENMS_TEXTEXPORTER_UNQUANTIFIED|OPENMS_TEXTEXPORTER_QUANTIFIED' { publishDir = [ - path: {"${params.outdir}"}, + path: {"${params.outdir}/"}, mode: params.publish_dir_mode, pattern: '*.tsv' ] diff --git a/nextflow.config b/nextflow.config index 1bc5f4f9..d1274395 100644 --- a/nextflow.config +++ b/nextflow.config @@ -85,7 +85,6 @@ params { multiqc_methods_description = null // Boilerplate options - outdir = null publish_dir_mode = 'copy' email = null email_on_fail = null @@ -285,6 +284,9 @@ manifest { doi = '' } +// Load modules.config for DSL2 module specific options +includeConfig 'conf/modules.config' + // Function to ensure that resource requirements don't go beyond // a maximum limit def check_max(obj, type) { From c7bc5bd1f245611dc13a89e5eb767db375b54409 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 19 Jul 2023 14:48:07 +0200 Subject: [PATCH 046/126] changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 04f64f02..18a6bc0f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Made file extension check case insensitive - Added option to provide a default comet parameters file - Optimize resource allocations +- Template update 2.9. [#274](https://github.com/nf-core/mhcquant/pull/274) ### `Fixed` From e147260631cb509178b39591155531ad2b488a5c Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 19 Jul 2023 14:51:56 +0200 Subject: [PATCH 047/126] fix nextflow version for fulltest --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 9776f2c3..ed2d9d2e 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -49,7 +49,7 @@ jobs: # Nextflow versions include: # Test pipeline minimum Nextflow version - - NXF_VER: "22.10.1" + - NXF_VER: "23.04.0" NXF_EDGE: "" # Test latest edge release of Nextflow - NXF_VER: "" From 15f94ef8e8b70314441f543bd473710071f14c7a Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 19 Jul 2023 14:56:18 +0200 Subject: [PATCH 048/126] fix gh ci for fulltest --- .github/workflows/ci.yml | 24 +++++++----------------- 1 file changed, 7 insertions(+), 17 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index ed2d9d2e..fc50856a 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -46,27 +46,17 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - # Nextflow versions - include: - # Test pipeline minimum Nextflow version - - NXF_VER: "23.04.0" - NXF_EDGE: "" - # Test latest edge release of Nextflow - - NXF_VER: "" - NXF_EDGE: "1" + NXF_VER: + - "23.04.0" + - "latest-everything" steps: - name: Check out pipeline code - uses: actions/checkout@v2 + uses: actions/checkout@v3 - name: Install Nextflow - env: - NXF_VER: ${{ matrix.NXF_VER }} - # Uncomment only if the edge release is more recent than the latest stable release - # See https://github.com/nextflow-io/nextflow/issues/2467 - # NXF_EDGE: ${{ matrix.NXF_EDGE }} - run: | - wget -qO- get.nextflow.io | bash - sudo mv nextflow /usr/local/bin/ + uses: nf-core/setup-nextflow@v1 + with: + version: "${{ matrix.NXF_VER }}" - name: Run pipeline with additional params run: | From 621fdeba7854c6d384492e1503c20da0d948799d Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 19 Jul 2023 15:27:07 +0200 Subject: [PATCH 049/126] add novel params to fulltest --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index fc50856a..822c1c48 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -60,4 +60,4 @@ jobs: - name: Run pipeline with additional params run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT --spectrum_batch_size 2000 --outdir ./results + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT --spectrum_batch_size 2000 --use_deeplc --use_ms2pip --outdir ./results From b1a7fb4fd2141eeda921bdd81b1887128da16294 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 19 Jul 2023 15:27:31 +0200 Subject: [PATCH 050/126] fix old conda implementation in modules --- modules/local/generate_proteins_from_vcf.nf | 2 +- modules/local/mhcflurry_predictneoepitopesclass1.nf | 2 +- modules/local/mhcflurry_predictpeptidesclass1.nf | 2 +- modules/local/mhcflurry_predictpsms.nf | 2 +- modules/local/mhcnuggets_neoepitopesclass2post.nf | 2 +- modules/local/mhcnuggets_neoepitopesclass2pre.nf | 2 +- modules/local/mhcnuggets_peptidesclass2post.nf | 2 +- modules/local/mhcnuggets_peptidesclass2pre.nf | 2 +- modules/local/mhcnuggets_predictneoepitopesclass2.nf | 2 +- modules/local/mhcnuggets_predictpeptidesclass2.nf | 2 +- modules/local/openms_cometadapter.nf | 2 +- modules/local/openms_decoydatabase.nf | 2 +- modules/local/openms_falsediscoveryrate.nf | 2 +- modules/local/openms_featurefinderidentification.nf | 2 +- modules/local/openms_featurelinkerunlabeledkd.nf | 2 +- modules/local/openms_filefilter.nf | 2 +- modules/local/openms_idconflictresolver.nf | 2 +- modules/local/openms_idfilter.nf | 2 +- modules/local/openms_idmerger.nf | 2 +- modules/local/openms_mapaligneridentification.nf | 2 +- modules/local/openms_maprttransformer.nf | 2 +- modules/local/openms_mztabexporter.nf | 2 +- modules/local/openms_peakpickerhires.nf | 2 +- modules/local/openms_peptideindexer.nf | 2 +- modules/local/openms_percolatoradapter.nf | 2 +- modules/local/openms_psmfeatureextractor.nf | 2 +- modules/local/openms_rtmodel.nf | 2 +- modules/local/openms_rtpredict.nf | 2 +- modules/local/openms_textexporter.nf | 2 +- modules/local/predict_possible_neoepitopes.nf | 2 +- modules/local/pyopenms_ionannotator.nf | 2 +- modules/local/resolve_found_neoepitopes.nf | 2 +- modules/local/thermorawfileparser.nf | 2 +- 33 files changed, 33 insertions(+), 33 deletions(-) diff --git a/modules/local/generate_proteins_from_vcf.nf b/modules/local/generate_proteins_from_vcf.nf index 09c6db8a..d91e5384 100644 --- a/modules/local/generate_proteins_from_vcf.nf +++ b/modules/local/generate_proteins_from_vcf.nf @@ -2,7 +2,7 @@ process GENERATE_PROTEINS_FROM_VCF { tag "$meta" label 'process_medium' - conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" diff --git a/modules/local/mhcflurry_predictneoepitopesclass1.nf b/modules/local/mhcflurry_predictneoepitopesclass1.nf index 003bf043..f0b72fd2 100644 --- a/modules/local/mhcflurry_predictneoepitopesclass1.nf +++ b/modules/local/mhcflurry_predictneoepitopesclass1.nf @@ -2,7 +2,7 @@ process MHCFLURRY_PREDICTNEOEPITOPESCLASS1 { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" diff --git a/modules/local/mhcflurry_predictpeptidesclass1.nf b/modules/local/mhcflurry_predictpeptidesclass1.nf index b7a0a42e..aa45acd3 100644 --- a/modules/local/mhcflurry_predictpeptidesclass1.nf +++ b/modules/local/mhcflurry_predictpeptidesclass1.nf @@ -2,7 +2,7 @@ process MHCFLURRY_PREDICTPEPTIDESCLASS1 { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" diff --git a/modules/local/mhcflurry_predictpsms.nf b/modules/local/mhcflurry_predictpsms.nf index 22c5be03..87159089 100644 --- a/modules/local/mhcflurry_predictpsms.nf +++ b/modules/local/mhcflurry_predictpsms.nf @@ -2,7 +2,7 @@ process MHCFLURRY_PREDICTPSMS { tag "$meta" label 'process_medium' - conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" diff --git a/modules/local/mhcnuggets_neoepitopesclass2post.nf b/modules/local/mhcnuggets_neoepitopesclass2post.nf index f97bf3e3..088a491a 100644 --- a/modules/local/mhcnuggets_neoepitopesclass2post.nf +++ b/modules/local/mhcnuggets_neoepitopesclass2post.nf @@ -2,7 +2,7 @@ process MHCNUGGETS_NEOEPITOPESCLASS2POST { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : 'biocontainers/mhcnuggets:2.3.2--py_0' }" diff --git a/modules/local/mhcnuggets_neoepitopesclass2pre.nf b/modules/local/mhcnuggets_neoepitopesclass2pre.nf index f459be9a..597970aa 100644 --- a/modules/local/mhcnuggets_neoepitopesclass2pre.nf +++ b/modules/local/mhcnuggets_neoepitopesclass2pre.nf @@ -2,7 +2,7 @@ process MHCNUGGETS_NEOEPITOPESCLASS2PRE { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : 'biocontainers/mhcnuggets:2.3.2--py_0' }" diff --git a/modules/local/mhcnuggets_peptidesclass2post.nf b/modules/local/mhcnuggets_peptidesclass2post.nf index 2a6e7323..fe94dc20 100644 --- a/modules/local/mhcnuggets_peptidesclass2post.nf +++ b/modules/local/mhcnuggets_peptidesclass2post.nf @@ -2,7 +2,7 @@ process MHCNUGGETS_PEPTIDESCLASS2POST { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : 'biocontainers/mhcnuggets:2.3.2--py_0' }" diff --git a/modules/local/mhcnuggets_peptidesclass2pre.nf b/modules/local/mhcnuggets_peptidesclass2pre.nf index 01a4d561..8f8a6a83 100644 --- a/modules/local/mhcnuggets_peptidesclass2pre.nf +++ b/modules/local/mhcnuggets_peptidesclass2pre.nf @@ -2,7 +2,7 @@ process MHCNUGGETS_PEPTIDESCLASS2PRE { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : 'biocontainers/mhcnuggets:2.3.2--py_0' }" diff --git a/modules/local/mhcnuggets_predictneoepitopesclass2.nf b/modules/local/mhcnuggets_predictneoepitopesclass2.nf index 1a6f5b3a..03b99d81 100644 --- a/modules/local/mhcnuggets_predictneoepitopesclass2.nf +++ b/modules/local/mhcnuggets_predictneoepitopesclass2.nf @@ -2,7 +2,7 @@ process MHCNUGGETS_PREDICTNEOEPITOPESCLASS2 { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" diff --git a/modules/local/mhcnuggets_predictpeptidesclass2.nf b/modules/local/mhcnuggets_predictpeptidesclass2.nf index 4564e2b0..69364007 100644 --- a/modules/local/mhcnuggets_predictpeptidesclass2.nf +++ b/modules/local/mhcnuggets_predictpeptidesclass2.nf @@ -2,7 +2,7 @@ process MHCNUGGETS_PREDICTPEPTIDESCLASS2 { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index 4360ffab..ab531a9d 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -2,7 +2,7 @@ process OPENMS_COMETADAPTER { tag "$meta.id" label 'process_high' - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) + conda "bioconda::openms-thirdparty=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" diff --git a/modules/local/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf index 1de1b82e..3c4970d6 100644 --- a/modules/local/openms_decoydatabase.nf +++ b/modules/local/openms_decoydatabase.nf @@ -2,7 +2,7 @@ process OPENMS_DECOYDATABASE { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf index 0577c519..8ff40dd8 100644 --- a/modules/local/openms_falsediscoveryrate.nf +++ b/modules/local/openms_falsediscoveryrate.nf @@ -2,7 +2,7 @@ process OPENMS_FALSEDISCOVERYRATE { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index 54cdc199..c4f3bd65 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -2,7 +2,7 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { tag "$meta.id" label 'process_medium' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index 7c5f8409..e4976128 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -2,7 +2,7 @@ process OPENMS_FEATURELINKERUNLABELEDKD { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) + conda "bioconda::openms-thirdparty=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" diff --git a/modules/local/openms_filefilter.nf b/modules/local/openms_filefilter.nf index c366557c..27da384c 100644 --- a/modules/local/openms_filefilter.nf +++ b/modules/local/openms_filefilter.nf @@ -2,7 +2,7 @@ process OPENMS_FILEFILTER { tag "$meta.id" label 'process_low' - conda (params.enable_conda ? "bioconda::openms=2.9.1" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf index c5f6b9c6..b089820a 100644 --- a/modules/local/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -2,7 +2,7 @@ process OPENMS_IDCONFLICTRESOLVER { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index a2c8ec28..9c807c15 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -2,7 +2,7 @@ process OPENMS_IDFILTER { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf index f0dc150c..08db7778 100644 --- a/modules/local/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -2,7 +2,7 @@ process OPENMS_IDMERGER { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index aaa0efba..e4f0e91b 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -2,7 +2,7 @@ process OPENMS_MAPALIGNERIDENTIFICATION { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index fda88260..0026990d 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -2,7 +2,7 @@ process OPENMS_MAPRTTRANSFORMER { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index 1c2072fa..f87aa53c 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -2,7 +2,7 @@ process OPENMS_MZTABEXPORTER { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_peakpickerhires.nf b/modules/local/openms_peakpickerhires.nf index 0a7e2e9b..588ba8c3 100644 --- a/modules/local/openms_peakpickerhires.nf +++ b/modules/local/openms_peakpickerhires.nf @@ -2,7 +2,7 @@ process OPENMS_PEAKPICKERHIRES { tag "$meta.id" label 'process_medium' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index 3a576b20..d6dcc63b 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -2,7 +2,7 @@ process OPENMS_PEPTIDEINDEXER { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index 4f2a80d1..f2057d34 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -2,7 +2,7 @@ process OPENMS_PERCOLATORADAPTER { tag "$meta.id" label 'process_low' - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) + conda "bioconda::openms-thirdparty=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index 1d89a144..29e4fa24 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -2,7 +2,7 @@ process OPENMS_PSMFEATUREEXTRACTOR { tag "$meta.id" label 'process_low' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_rtmodel.nf b/modules/local/openms_rtmodel.nf index 021b21c0..5a9aa85a 100644 --- a/modules/local/openms_rtmodel.nf +++ b/modules/local/openms_rtmodel.nf @@ -2,7 +2,7 @@ process OPENMS_RTMODEL { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/openms_rtpredict.nf b/modules/local/openms_rtpredict.nf index 02b6e488..933823b0 100644 --- a/modules/local/openms_rtpredict.nf +++ b/modules/local/openms_rtpredict.nf @@ -2,7 +2,7 @@ process OPENMS_RTPREDICT { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.8.0" : null) + conda "bioconda::openms-thirdparty=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index be784040..09d53349 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -2,7 +2,7 @@ process OPENMS_TEXTEXPORTER { tag "$meta.id" label 'process_single' - conda (params.enable_conda ? "bioconda::openms=2.8.0" : null) + conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : 'quay.io/biocontainers/openms:2.9.1--h135471a_1' }" diff --git a/modules/local/predict_possible_neoepitopes.nf b/modules/local/predict_possible_neoepitopes.nf index 614613b9..c469b469 100644 --- a/modules/local/predict_possible_neoepitopes.nf +++ b/modules/local/predict_possible_neoepitopes.nf @@ -2,7 +2,7 @@ process PREDICT_POSSIBLE_NEOEPITOPES { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" diff --git a/modules/local/pyopenms_ionannotator.nf b/modules/local/pyopenms_ionannotator.nf index 7115d102..8fdb9f83 100644 --- a/modules/local/pyopenms_ionannotator.nf +++ b/modules/local/pyopenms_ionannotator.nf @@ -2,7 +2,7 @@ process PYOPENMS_IONANNOTATOR { tag "$sample" label 'process_high' - conda (params.enable_conda ? "bioconda::pyopenms=2.8.0" : null) + conda "bioconda::pyopenms=2.8.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/pyopenms:2.8.0--py310h3dc0cdb_1' : 'biocontainers/pyopenms:2.8.0--py310h3dc0cdb_1' }" diff --git a/modules/local/resolve_found_neoepitopes.nf b/modules/local/resolve_found_neoepitopes.nf index 31fc64c8..4dce9107 100644 --- a/modules/local/resolve_found_neoepitopes.nf +++ b/modules/local/resolve_found_neoepitopes.nf @@ -2,7 +2,7 @@ process RESOLVE_FOUND_NEOEPITOPES { tag "$meta" label 'process_low' - conda (params.enable_conda ? "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) + conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" diff --git a/modules/local/thermorawfileparser.nf b/modules/local/thermorawfileparser.nf index 853b6ea1..8385a33c 100644 --- a/modules/local/thermorawfileparser.nf +++ b/modules/local/thermorawfileparser.nf @@ -2,7 +2,7 @@ process THERMORAWFILEPARSER { tag "$meta.id" label 'process_low' - conda (params.enable_conda ? "bioconda::thermorawfileparser=1.4.2" : null) + conda "bioconda::thermorawfileparser=1.4.2" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/thermorawfileparser:1.4.2--ha8f3691_0' : 'biocontainers/thermorawfileparser:1.4.2--ha8f3691_0' }" From 7b88d9c5be6f71190c0ba599bfbaffd7d0310968 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 19 Jul 2023 15:28:52 +0200 Subject: [PATCH 051/126] adjust authors --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index d1274395..3174ff6c 100644 --- a/nextflow.config +++ b/nextflow.config @@ -275,7 +275,7 @@ dag { manifest { name = 'nf-core/mhcquant' - author = """Leon Bichmann, Marissa Dubbelaar""" + author = """Leon Bichmann, Marissa Dubbelaar, Jonas Scheid, Steffen Lemke""" homePage = 'https://github.com/nf-core/mhcquant' description = """Identify and quantify peptides from mass spectrometry raw data""" mainScript = 'main.nf' From 706538d0b31d75735efa60729ca41c4e65665186 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 19 Jul 2023 15:29:33 +0200 Subject: [PATCH 052/126] remove fastqc from citations --- CITATIONS.md | 3 --- 1 file changed, 3 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index 31a3fd3c..a9df5143 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -26,9 +26,6 @@ > Röst H, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walze M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Methods 13 741–748 (2016). doi: 10.1038/nmeth.3959. PubMed PMID: 27575624 -- [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) - - > Andrews, S. (2010). FastQC: A Quality Control Tool for High Throughput Sequence Data [Online]. Available online https://www.bioinformatics.babraham.ac.uk/projects/fastqc/. - [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) From 9ac8f457ec1f8f18e543feef39e7f6476584eeae Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 19 Jul 2023 15:35:52 +0200 Subject: [PATCH 053/126] prettier --- CITATIONS.md | 1 - 1 file changed, 1 deletion(-) diff --git a/CITATIONS.md b/CITATIONS.md index a9df5143..64807a32 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -26,7 +26,6 @@ > Röst H, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walze M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Methods 13 741–748 (2016). doi: 10.1038/nmeth.3959. PubMed PMID: 27575624 - - [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. From 516f05430e7fbdf1eeb6bc1198d60c3d91ed60ff Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 19 Jul 2023 15:41:36 +0200 Subject: [PATCH 054/126] adjust license --- LICENSE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/LICENSE b/LICENSE index 43eea689..fa6e5d35 100644 --- a/LICENSE +++ b/LICENSE @@ -1,6 +1,6 @@ MIT License -Copyright (c) Leon Bichmann, Marissa Dubbelaar +Copyright (c) Leon Bichmann, Marissa Dubbelaar, Jonas Scheid, Steffen Lemke Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal From 795ec22700fd2f01d60c7b3f7182707ad2817f5f Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Thu, 20 Jul 2023 13:29:06 +0200 Subject: [PATCH 055/126] Update nextflow.config --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index 3174ff6c..702fb6c3 100644 --- a/nextflow.config +++ b/nextflow.config @@ -281,7 +281,7 @@ manifest { mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' version = '2.4.2dev' - doi = '' + doi = '10.1021/acs.jproteome.9b00313' } // Load modules.config for DSL2 module specific options From 047c8d8ab55539dd7dcab54812cd757c967bf3ac Mon Sep 17 00:00:00 2001 From: steffenlem Date: Fri, 18 Aug 2023 12:04:01 +0200 Subject: [PATCH 056/126] Fixed parameter calling in psmfeatureextractor --- modules/local/openms_psmfeatureextractor.nf | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index d0a2b662..e11c914b 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -25,13 +25,13 @@ process OPENMS_PSMFEATUREEXTRACTOR { extra_features = "-extra" } if(params.use_deeplc){ - if(params.add_abs_rt_error){ + if(params.deeplc_add_abs_rt_error){ extra_features = "${extra_features} deeplc_abs_error" } - if(params.add_log_rt_error){ + if(params.deeplc_add_log_rt_error){ extra_features = "${extra_features} deeplc_log_error" } - if(params.add_sqr_rt_error || (!params.add_sqr_rt_error && !params.add_abs_rt_error && !params.add_log_rt_error)){ + if(params.deeplc_add_sqr_rt_error || (!params.deeplc_add_sqr_rt_error && !params.deeplc_add_abs_rt_error && !params.deeplc_add_log_rt_error)){ extra_features = "${extra_features} deeplc_sqr_error" } } From a58c7edc0c00c3d852181fd71d1e50f2f6007449 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 18 Aug 2023 14:47:13 +0200 Subject: [PATCH 057/126] refactor naming --- conf/modules.config | 3 +-- modules/local/openms_peptideindexer.nf | 2 +- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 150e20e9..034ee35b 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -105,7 +105,7 @@ process { } withName: 'OPENMS_IDFILTER_Q_VALUE' { - ext.prefix = {"${meta.id}_fdr_filtered"} + ext.prefix = {"${meta.id}_pout_filtered"} ext.args = [ "-remove_decoys", "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", @@ -120,7 +120,6 @@ process { } withName: 'OPENMS_PERCOLATORADAPTER' { - ext.prefix = {"${meta.id}_all_ids_merged_psm_perc"} ext.args = [ "-seed 4711", "-trainFDR 0.05", diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index d6dcc63b..e2c5e08e 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -18,7 +18,7 @@ process OPENMS_PEPTIDEINDEXER { task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${idxml.baseName}_-_idx" + def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}_idx" """ PeptideIndexer -in $idxml \\ From da5ab1f8a21cdae4a3e529526b718bf743f46a62 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 18 Aug 2023 14:49:10 +0200 Subject: [PATCH 058/126] more naming changes --- modules/local/openms_idmerger.nf | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf index 08db7778..78f1e414 100644 --- a/modules/local/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -1,5 +1,5 @@ process OPENMS_IDMERGER { - tag "$meta.id" + tag "$merge_id.id" label 'process_single' conda "bioconda::openms=2.9.1" @@ -8,20 +8,20 @@ process OPENMS_IDMERGER { 'biocontainers/openms:2.9.1--h135471a_1' }" input: - tuple val(meta), path(aligned) + tuple val(merge_id), path(idxmls) output: - tuple val(meta), path("*.idXML"), emit: idxml + tuple val(merge_id), path("*.idXML"), emit: idxml path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${meta.sample}_${meta.condition}_all_ids_merged" + def prefix = task.ext.prefix ?: "${merge_id.id}" """ - IDMerger -in $aligned \\ + IDMerger -in $idxmls \\ -out ${prefix}.idXML \\ -threads $task.cpus \\ -annotate_file_origin true \\ From 5f134849d9b8f4736961fdd11526f8ee7fcd381a Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 18 Aug 2023 14:50:37 +0200 Subject: [PATCH 059/126] more namings --- modules/local/openms_percolatoradapter.nf | 6 +++--- modules/local/openms_psmfeatureextractor.nf | 2 +- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index f2057d34..53b0cde4 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -8,7 +8,7 @@ process OPENMS_PERCOLATORADAPTER { 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" input: - tuple val(meta), path(psm) + tuple val(meta), path(merged_with_features) output: tuple val(meta), path("*.idXML"), emit: idxml @@ -18,13 +18,13 @@ process OPENMS_PERCOLATORADAPTER { task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${meta.id}" + def prefix = task.ext.prefix ?: "${meta.id}_pout" def args = task.ext.args ?: '' def klammer = (params.description_correct_features > 0 && params.klammer) ? "-klammer" : "" """ OMP_NUM_THREADS=$task.cpus \\ - PercolatorAdapter -in $psm \\ + PercolatorAdapter -in $merged_with_features \\ -out ${prefix}.idXML \\ $klammer \\ $args diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index 29e4fa24..b1d10b0c 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -18,7 +18,7 @@ process OPENMS_PSMFEATUREEXTRACTOR { task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${merged.baseName}_psm" + def prefix = task.ext.prefix ?: "${meta.id}_features" def args = task.ext.args ?: '' def extra_features = "" if(params.use_deeplc){ From 5784677049c0002f30f1caa79faf6e0b494a6a24 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 18 Aug 2023 14:52:01 +0200 Subject: [PATCH 060/126] Restructure quant part 1 --- bin/fdr_filter_runs.py | 83 +++++++++++++++++++ .../local/openms_mapaligneridentification.nf | 8 +- modules/local/openms_maprttransformer.nf | 2 +- modules/local/pyopenms_fdrfilterruns.nf | 34 ++++++++ subworkflows/local/map_alignment.nf | 47 +++-------- subworkflows/local/process_feature.nf | 6 +- workflows/mhcquant.nf | 60 ++++++++------ 7 files changed, 174 insertions(+), 66 deletions(-) create mode 100755 bin/fdr_filter_runs.py create mode 100644 modules/local/pyopenms_fdrfilterruns.nf diff --git a/bin/fdr_filter_runs.py b/bin/fdr_filter_runs.py new file mode 100755 index 00000000..2a4ca0cc --- /dev/null +++ b/bin/fdr_filter_runs.py @@ -0,0 +1,83 @@ +#!/usr/bin/env python +# Written by Jonas Scheid + +from pyopenms import * +import pandas as pd +import os +import argparse + +def parse_args() -> argparse.Namespace: + """ + Parse command line arguments. + + :return: parsed arguments + :rtype: argparse.Namespace + """ + parser = argparse.ArgumentParser(description="Filter runs by hits in FDR-filtered Percolator output.") + parser.add_argument("--input", required=True, type=str, help="Input idXML file.") + parser.add_argument("--pout", required=True, type=str, help="Percolator output file containing fdr filtered hits merged from all replicates.") + parser.add_argument("--output", required=True, type=str, help="Filtered idXML file.") + + return parser.parse_args() + + +def parse_idxml(path: str) -> tuple[list, list]: + """ + Parse idXML file and return PeptideIdentification and ProteinIdentification objects. + + :param path: path to idXML file + :type path: str + :return: ProteinIdentification and PeptideIdentification objects + :rtype: (list, list) + """ + protein_ids = [] + peptide_ids = [] + IdXMLFile().load(path, protein_ids, peptide_ids) + + return protein_ids, peptide_ids + + +def filter_run(protein_ids, peptide_ids, whitelist) -> tuple[list, list]: + """ + Filter Protein and PeptideIdentifications of one run by a whitelist of PeptideIdentifications. + + :param protein_ids: ProteinIdentification objects + :type protein_ids: list + :param peptide_ids: PeptideIdentification objects + :type peptide_ids: list + :param whitelist: PeptideIdentification objects to keep in the run + :type whitelist: list + """ + filter = IDFilter() + ids_to_keep = [peptide_id for peptide_id in peptide_ids for hit in peptide_id.getHits() if hit.getSequence().toString() in whitelist] + filter.keepPeptidesWithMatchingSequences(peptide_ids, ids_to_keep, ignore_mods=False) + # We only want to have unique peptide sequences + filter.keepBestPerPeptide(peptide_ids, ignore_mods=False, ignore_charges=True, nr_best_spectrum=1) + filter.removeEmptyIdentifications(peptide_ids) + # We only want to have protein accessions that are referenced by the fdr-filtered peptide hits + filter.removeUnreferencedProteins(protein_ids, peptide_ids) + + return protein_ids, peptide_ids + + +def main(): + args = parse_args() + + # Read filtered percolator output + pout_protein_ids, pout_peptide_ids = parse_idxml(args.pout) + + # Read idXML files of runs + run_protein_ids, run_peptide_ids = parse_idxml(args.input) + + # Get string representation of peptide sequences in fdr_filtered_peptides + pout_peptides = [hit.getSequence().toString() for id in pout_peptide_ids for hit in id.getHits()] + + # Filter runs for peptides only in the fdr_filtered_peptides list + run_protein_id_filtered, run_peptide_ids_filtered = filter_run(run_protein_ids, run_peptide_ids, pout_peptides) + + # Write filtered run to idXML file + IdXMLFile().store(args.output, run_protein_id_filtered, run_peptide_ids_filtered) + + +if __name__ == "__main__": + main() diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index e4f0e91b..63ed8bd4 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -1,5 +1,5 @@ process OPENMS_MAPALIGNERIDENTIFICATION { - tag "$meta.id" + tag "$merge_id.id" label 'process_single' conda "bioconda::openms=2.9.1" @@ -8,7 +8,7 @@ process OPENMS_MAPALIGNERIDENTIFICATION { 'biocontainers/openms:2.9.1--h135471a_1' }" input: - tuple val(meta), path(idxml) + tuple val(merge_id), val(meta), path(idxmls) output: tuple val(meta), path("*.trafoXML"), emit: trafoxml @@ -18,11 +18,11 @@ process OPENMS_MAPALIGNERIDENTIFICATION { task.ext.when == null || task.ext.when script: - def out_names = idxml.collect { it.baseName+'.trafoXML' }.join(' ') + def out_names = idxmls.collect { it.baseName+'.trafoXML' }.join(' ') def args = task.ext.args ?: '' """ - MapAlignerIdentification -in $idxml \\ + MapAlignerIdentification -in $idxmls \\ -trafo_out ${out_names} \\ $args diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index 0026990d..edebca4e 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -18,7 +18,7 @@ process OPENMS_MAPRTTRANSFORMER { task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${meta.id}_aligned" + def prefix = task.ext.prefix ?: "${alignment_file.baseName}_aligned" def fileExt = alignment_file.collect { it.name.tokenize("\\.")[1] }.join(' ') """ diff --git a/modules/local/pyopenms_fdrfilterruns.nf b/modules/local/pyopenms_fdrfilterruns.nf new file mode 100644 index 00000000..f8bfcc50 --- /dev/null +++ b/modules/local/pyopenms_fdrfilterruns.nf @@ -0,0 +1,34 @@ +process PYOPENMS_FDRFILTERRUNS { + tag "$meta.id" + label 'process_low' + + conda "bioconda::pyopenms=3.0.0" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/pyopenms:3.0.0--py311h9b8898c_0' : + 'biocontainers/pyopenms:3.0.0--py311h9b8898c_0' }" + + input: + tuple val(merge_id), val(meta), path(idxml), path(pout_idxml) + + output: + tuple val(merge_id), val(meta), path("*_fdr_filtered.idXML") , emit: fdr_filtered_runs + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + prefix = task.ext.prefix ?: "${meta.id}_${merge_id.id}_fdr_filtered" + + """ + fdr_filter_runs.py \\ + --input $idxml \\ + --pout $pout_idxml \\ + --output ${prefix}.idXML \\ + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + pyopenms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/subworkflows/local/map_alignment.nf b/subworkflows/local/map_alignment.nf index e038f7e7..75c5820c 100644 --- a/subworkflows/local/map_alignment.nf +++ b/subworkflows/local/map_alignment.nf @@ -1,9 +1,6 @@ /* * Perform the quantification of the samples when the parameter --skip_quantification is not provided */ - -include { OPENMS_FALSEDISCOVERYRATE } from '../../modules/local/openms_falsediscoveryrate' -include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT } from '../../modules/local/openms_idfilter' include { OPENMS_MAPALIGNERIDENTIFICATION } from '../../modules/local/openms_mapaligneridentification' include { OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERMZML @@ -12,58 +9,40 @@ include { workflow MAP_ALIGNMENT { take: - indexed_hits + fdr_filtered_runs mzml_files main: ch_versions = Channel.empty() - // Calculate fdr for id based alignment - OPENMS_FALSEDISCOVERYRATE(indexed_hits) - ch_versions = ch_versions.mix(OPENMS_FALSEDISCOVERYRATE.out.versions.first().ifEmpty(null)) - // Filter fdr for id based alignment - OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml - .flatMap { it -> [tuple(it[0], it[1], null)]}) - ch_versions = ch_versions.mix(OPENMS_IDFILTER_FOR_ALIGNMENT.out.versions.first().ifEmpty(null)) - - // Group samples together if they are replicates - ch_grouped_fdr_filtered = OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml - .map { - meta, raw -> - [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] - } - .groupTuple(by: [0]) - // Compute alignment rt transformation - OPENMS_MAPALIGNERIDENTIFICATION(ch_grouped_fdr_filtered) + // Compute group-wise alignment rt transformation + OPENMS_MAPALIGNERIDENTIFICATION(fdr_filtered_runs.groupTuple()) ch_versions = ch_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out.versions.first().ifEmpty(null)) - // Obtain the unique files that were present for the combined data + // MapAligner module might return trafoXML files and meta information in the wrong order, so we need to take care of that joined_trafos = OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml .transpose() .flatMap { meta, trafoxml -> - ident = trafoxml.baseName.split('_-_')[0] + ident = trafoxml.baseName.split('_').first() [[[id:ident, sample:meta.sample, condition:meta.condition, ext:meta.ext], trafoxml]] } - // Intermediate step to join RT transformation files with mzml channels + // Intermediate step to join RT transformation files with mzml channels -> [meta, idxml, mzml] joined_trafos_mzmls = mzml_files.join(joined_trafos) - // Intermediate step to join RT transformation files with idxml channels - joined_trafos_ids = indexed_hits.join(joined_trafos) + // Intermediate step to join RT transformation files with idxml channels -> [meta, idxml, trafoxml] + joined_trafos_ids = fdr_filtered_runs + .map { + merge_id, meta, idxml -> [meta, idxml] + } + .join(joined_trafos) // Align mzML files using trafoXMLs OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out.versions.first().ifEmpty(null)) // Align unfiltered idXMLfiles using trafoXMLs OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out.versions.first().ifEmpty(null)) - ch_proceeding_idx = OPENMS_MAPRTTRANSFORMERIDXML.out.aligned - .map { - meta, raw -> - [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] - } - .groupTuple(by: [0]) emit: // Define the information that is returned by this workflow versions = ch_versions - ch_proceeding_idx - aligned_idfilter = OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml + aligned_idxml = OPENMS_MAPRTTRANSFORMERIDXML.out.aligned aligned_mzml = OPENMS_MAPRTTRANSFORMERMZML.out.aligned } diff --git a/subworkflows/local/process_feature.nf b/subworkflows/local/process_feature.nf index cc8e3dfd..12838530 100644 --- a/subworkflows/local/process_feature.nf +++ b/subworkflows/local/process_feature.nf @@ -10,19 +10,21 @@ include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTER_QUANT } from workflow PROCESS_FEATURE { take: - psms_outcome + aligned_idxml aligned_mzml filter_q_value main: ch_versions = Channel.empty() // Combining the necessary information into one channel - psms_outcome + aligned_idxml.join( aligned_mzml ).view() + aligned_idxml .join( aligned_mzml, by: [0] ) .map { it -> [it[0].sample, it[0], it[1], it[2]] } .combine( filter_q_value , by: [0] ) .map { it -> [it[1], it[2], it[3], it[5]] } .set{ joined_mzmls_ids_quant } + joined_mzmls_ids_quant.view() // Quantify identifications using targeted feature extraction OPENMS_FEATUREFINDERIDENTIFICATION(joined_mzmls_ids_quant) ch_versions = ch_versions.mix(OPENMS_FEATUREFINDERIDENTIFICATION.out.versions.first().ifEmpty(null)) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index f8d56891..2b28e615 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -81,6 +81,7 @@ include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' +include { PYOPENMS_FDRFILTERRUNS } from '../modules/local/pyopenms_fdrfilterruns' include { PYOPENMS_IONANNOTATOR } from '../modules/local/pyopenms_ionannotator' include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_FDR } from '../modules/local/openms_textexporter' @@ -233,29 +234,23 @@ workflow MHCQUANT { // Index decoy and target hits OPENMS_PEPTIDEINDEXER(ch_comet_out_idxml_proceeding.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) - - // - // SUBWORKFLOW: Pre-process step for the quantification of the data - // - if (!params.skip_quantification) { - MAP_ALIGNMENT( - OPENMS_PEPTIDEINDEXER.out.idxml, - ch_clean_mzml_file - ) - ch_proceeding_idx = MAP_ALIGNMENT.out.ch_proceeding_idx - ch_versions = ch_versions.mix(MAP_ALIGNMENT.out.versions.ifEmpty(null)) - } else { - ch_proceeding_idx = OPENMS_PEPTIDEINDEXER.out.idxml + // Save indexed runs for later use to keep meta-run information + ch_proceeding_idx = OPENMS_PEPTIDEINDEXER.out.idxml .map { - meta, raw -> - [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] + meta, idxml -> + [[id:meta.sample + "_" + meta.condition], meta, idxml] } - .groupTuple(by: [0]) - } + .groupTuple() + ch_runs_to_merge = ch_proceeding_idx + .map { + merge_id, meta, idxml -> + [merge_id, idxml] + } // Merge aligned idXMLfiles - OPENMS_IDMERGER(ch_proceeding_idx) + OPENMS_IDMERGER(ch_runs_to_merge) ch_versions = ch_versions.mix(OPENMS_IDMERGER.out.versions.ifEmpty(null)) + // Extract PSM features for Percolator OPENMS_PSMFEATUREEXTRACTOR(OPENMS_IDMERGER.out.idxml) ch_versions = ch_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out.versions.ifEmpty(null)) @@ -286,23 +281,38 @@ workflow MHCQUANT { ) ch_versions = ch_versions.mix(REFINE_FDR.out.versions.ifEmpty(null)) // Define the outcome of the paramer to a fixed variable - filter_q_value = REFINE_FDR.out.filter_refined_q_value.flatMap { it -> [ tuple(it[0].sample, it[0], it[1]) ] } + filter_q_value = REFINE_FDR.out.filter_refined_q_value } else { // Make sure that the columns that consists of the ID's, sample names and the idXML file names are returned - filter_q_value = OPENMS_IDFILTER_Q_VALUE.out.idxml.map { it -> [it[0].sample, it[0], it[1]] } + filter_q_value = OPENMS_IDFILTER_Q_VALUE.out.idxml } // - // SUBWORKFLOW: Perform the step to process the feature and obtain the belonging information + // SUBWORKFLOW: QUANT // - if (!params.skip_quantification) { + // Combine group-wise idXML files with percolator output + ch_runs_to_be_quantified = filter_q_value + .cross(ch_proceeding_idx.transpose()) + .map {pout, run -> [pout[0], run[1], run[2], pout[1]] } // -> [merge_id, meta, run_idxml, percolator_out] + + // Filter runs based on fdr filtered coprocessed percolator output + PYOPENMS_FDRFILTERRUNS ( ch_runs_to_be_quantified ) + ch_versions = ch_versions.mix(PYOPENMS_FDRFILTERRUNS.out.versions.ifEmpty(null)) + + MAP_ALIGNMENT( + PYOPENMS_FDRFILTERRUNS.out.fdr_filtered_runs, + ch_clean_mzml_file + ) + ch_versions = ch_versions.mix(MAP_ALIGNMENT.out.versions.ifEmpty(null)) + PROCESS_FEATURE ( - MAP_ALIGNMENT.out.aligned_idfilter, + MAP_ALIGNMENT.out.aligned_idxml, MAP_ALIGNMENT.out.aligned_mzml, filter_q_value ) - ch_versions = ch_versions.mix(PROCESS_FEATURE.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(PROCESS_FEATURE.out.versions.ifEmpty(null)) + } else { OPENMS_TEXTEXPORTER_UNQUANTIFIED(filter_q_value.flatMap { ident, meta, idxml -> [[meta, idxml]] }) } @@ -315,7 +325,7 @@ workflow MHCQUANT { PROCESS_FEATURE.out.mztab, peptides_class_1_alleles, ch_vcf_from_sheet - ) + ) ch_versions = ch_versions.mix(PREDICT_CLASS1.out.versions.ifEmpty(null)) ch_predicted_possible_neoepitopes = PREDICT_CLASS1.out.ch_predicted_possible_neoepitopes } else { From 71cf0f973c2645f5f19d999a07007fa13df3adf2 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 18 Aug 2023 17:15:38 +0200 Subject: [PATCH 061/126] Add post-alignment merger for featurefinder --- .../openms_featurefinderidentification.nf | 4 ++-- subworkflows/local/map_alignment.nf | 1 - subworkflows/local/process_feature.nf | 17 ++++--------- workflows/mhcquant.nf | 24 +++++++++++++++---- 4 files changed, 25 insertions(+), 21 deletions(-) diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index c4f3bd65..f4665c01 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -8,7 +8,7 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { 'biocontainers/openms:2.9.1--h135471a_1' }" input: - tuple val(meta), path(id_quant_int), path(mzml), path(id_quant) + tuple val(meta), path(mzml), path(id_int), path(id_ext) output: tuple val(meta), path("*.featureXML"), emit: featurexml @@ -19,7 +19,7 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { script: def prefix = task.ext.prefix ?: "${meta.sample}_${meta.id}" - def arguments = params.quantification_fdr ? "-id $id_quant_int -id_ext $id_quant -svm:min_prob ${params.quantification_min_prob}" : "-id $id_quant" + def arguments = params.quantification_fdr ? "-id $id_int -id_ext $id_ext -svm:min_prob ${params.quantification_min_prob}" : "-id $id_ext" """ FeatureFinderIdentification -in $mzml \\ diff --git a/subworkflows/local/map_alignment.nf b/subworkflows/local/map_alignment.nf index 75c5820c..1dbaeba4 100644 --- a/subworkflows/local/map_alignment.nf +++ b/subworkflows/local/map_alignment.nf @@ -41,7 +41,6 @@ workflow MAP_ALIGNMENT { ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out.versions.first().ifEmpty(null)) emit: - // Define the information that is returned by this workflow versions = ch_versions aligned_idxml = OPENMS_MAPRTTRANSFORMERIDXML.out.aligned aligned_mzml = OPENMS_MAPRTTRANSFORMERMZML.out.aligned diff --git a/subworkflows/local/process_feature.nf b/subworkflows/local/process_feature.nf index 12838530..d717cf63 100644 --- a/subworkflows/local/process_feature.nf +++ b/subworkflows/local/process_feature.nf @@ -2,6 +2,7 @@ * Perform the quantification of the samples when the parameter --skip_quantification is not provided */ +include { OPENMS_IDMERGER } from '../../modules/local/openms_idmerger' include { OPENMS_FEATUREFINDERIDENTIFICATION } from '../../modules/local/openms_featurefinderidentification' include { OPENMS_FEATURELINKERUNLABELEDKD } from '../../modules/local/openms_featurelinkerunlabeledkd' include { OPENMS_IDCONFLICTRESOLVER } from '../../modules/local/openms_idconflictresolver' @@ -10,23 +11,13 @@ include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTER_QUANT } from workflow PROCESS_FEATURE { take: - aligned_idxml - aligned_mzml - filter_q_value + ch_runs_to_be_quantified main: ch_versions = Channel.empty() - // Combining the necessary information into one channel - aligned_idxml.join( aligned_mzml ).view() - aligned_idxml - .join( aligned_mzml, by: [0] ) - .map { it -> [it[0].sample, it[0], it[1], it[2]] } - .combine( filter_q_value , by: [0] ) - .map { it -> [it[1], it[2], it[3], it[5]] } - .set{ joined_mzmls_ids_quant } - joined_mzmls_ids_quant.view() + // Quantify identifications using targeted feature extraction - OPENMS_FEATUREFINDERIDENTIFICATION(joined_mzmls_ids_quant) + OPENMS_FEATUREFINDERIDENTIFICATION(ch_runs_to_be_quantified) ch_versions = ch_versions.mix(OPENMS_FEATUREFINDERIDENTIFICATION.out.versions.first().ifEmpty(null)) // Link extracted features OPENMS_FEATURELINKERUNLABELEDKD( diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 2b28e615..ce0822b6 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -79,6 +79,8 @@ include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_COMET } from include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/openms_idfilter' include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' +include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../modules/local/openms_idmerger' + include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' include { PYOPENMS_FDRFILTERRUNS } from '../modules/local/pyopenms_fdrfilterruns' @@ -292,12 +294,12 @@ workflow MHCQUANT { // if (!params.skip_quantification) { // Combine group-wise idXML files with percolator output - ch_runs_to_be_quantified = filter_q_value + ch_runs_to_be_aligned = filter_q_value .cross(ch_proceeding_idx.transpose()) .map {pout, run -> [pout[0], run[1], run[2], pout[1]] } // -> [merge_id, meta, run_idxml, percolator_out] // Filter runs based on fdr filtered coprocessed percolator output - PYOPENMS_FDRFILTERRUNS ( ch_runs_to_be_quantified ) + PYOPENMS_FDRFILTERRUNS ( ch_runs_to_be_aligned ) ch_versions = ch_versions.mix(PYOPENMS_FDRFILTERRUNS.out.versions.ifEmpty(null)) MAP_ALIGNMENT( @@ -306,10 +308,22 @@ workflow MHCQUANT { ) ch_versions = ch_versions.mix(MAP_ALIGNMENT.out.versions.ifEmpty(null)) + // We need to merge groupwise the aligned idxml files together to use them as id_ext in featurefinder + OPENMS_IDMERGER_QUANT(MAP_ALIGNMENT.out.aligned_idxml + .map { meta, aligned_idxml -> + [[id:meta.sample + "_" + meta.condition], aligned_idxml] } + .groupTuple()) + + // Manipulate channels such that we end up with : [meta, mzml, run_idxml, merged_runs_idxml] + OPENMS_IDMERGER_QUANT.out.idxml + .cross(MAP_ALIGNMENT.out.aligned_idxml.map { meta, idxml -> [[id:meta.sample + "_" + meta.condition], meta, idxml] }) + .map { merged_idxmls, aligned_idxml -> [aligned_idxml[1], aligned_idxml[2], merged_idxmls[1]] } + .join(MAP_ALIGNMENT.out.aligned_mzml) + .map { it -> [it[0], it[3], it[1], it[2]] } + .set { ch_runs_to_be_quantified } + PROCESS_FEATURE ( - MAP_ALIGNMENT.out.aligned_idxml, - MAP_ALIGNMENT.out.aligned_mzml, - filter_q_value + ch_runs_to_be_quantified ) ch_versions = ch_versions.mix(PROCESS_FEATURE.out.versions.ifEmpty(null)) From 1956dcf01bf4b9c8da742eddbe8efd4ad6f748a3 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 28 Aug 2023 13:39:05 +0000 Subject: [PATCH 062/126] ensure percolator tdc --- conf/modules.config | 1 + 1 file changed, 1 insertion(+) diff --git a/conf/modules.config b/conf/modules.config index 70b9cff5..2a494ab2 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -129,6 +129,7 @@ process { "-enzyme no_enzyme", "-subset_max_train ${params.subset_max_train}", "-doc ${params.description_correct_features} ", + "-post_processing_tdc", (params.fdr_level != 'psm_level_fdrs') ? "-" + params.fdr_level : "" ].join(' ').trim() publishDir = [ From ce8b6b7ba22a0f90c1646c84612f7b58989eab44 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 4 Sep 2023 13:46:00 +0000 Subject: [PATCH 063/126] adjust such that quant_fdr can be used --- conf/modules.config | 14 -------------- modules/local/openms_psmfeatureextractor.nf | 12 +++++++----- nextflow_schema.json | 2 +- 3 files changed, 8 insertions(+), 20 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 034ee35b..045a8862 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -90,20 +90,6 @@ process { ] } - withName: 'OPENMS_IDFILTER_FOR_ALIGNMENT' { - ext.args = [ - "-remove_decoys", - "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", - "-delete_unreferenced_peptide_hits", - (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}/intermediate_results/alignment"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } - withName: 'OPENMS_IDFILTER_Q_VALUE' { ext.prefix = {"${meta.id}_pout_filtered"} ext.args = [ diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index b1d10b0c..e11c914b 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -18,18 +18,20 @@ process OPENMS_PSMFEATUREEXTRACTOR { task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${meta.id}_features" + def prefix = task.ext.prefix ?: "${merged.baseName}_psm" def args = task.ext.args ?: '' def extra_features = "" - if(params.use_deeplc){ + if(params.use_deeplc || params.use_ms2pip){ extra_features = "-extra" - if(params.add_abs_rt_error){ + } + if(params.use_deeplc){ + if(params.deeplc_add_abs_rt_error){ extra_features = "${extra_features} deeplc_abs_error" } - if(params.add_log_rt_error){ + if(params.deeplc_add_log_rt_error){ extra_features = "${extra_features} deeplc_log_error" } - if(params.add_sqr_rt_error || (!params.add_sqr_rt_error && !params.add_abs_rt_error && !params.add_log_rt_error)){ + if(params.deeplc_add_sqr_rt_error || (!params.deeplc_add_sqr_rt_error && !params.deeplc_add_abs_rt_error && !params.deeplc_add_log_rt_error)){ extra_features = "${extra_features} deeplc_sqr_error" } } diff --git a/nextflow_schema.json b/nextflow_schema.json index ab7f6fb3..2c357e32 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -359,7 +359,7 @@ "description": "Skip quantification and only yield peptide identifications" }, "quantification_fdr": { - "type": "string", + "type": "boolean", "fa_icon": "fas fa-less-than", "description": "Compute FDR for the targeted approach", "help_text": "(Weisser H. and Choudhary J.S. J Proteome Res. 2017 Aug 4)" From cb0dca8f6d69c078a75def8493d9bfc7abb8a57e Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sun, 17 Sep 2023 22:41:34 +0000 Subject: [PATCH 064/126] restructure quant such that map alignment comes after percolator --- bin/{fdr_filter_runs.py => IDFilter.py} | 21 ++--- conf/modules.config | 11 ++- .../openms_featurefinderidentification.nf | 11 ++- modules/local/openms_filefilter.nf | 2 +- modules/local/openms_idfilter.nf | 12 +-- modules/local/openms_idripper.nf | 34 +++++++ .../local/openms_mapaligneridentification.nf | 1 + modules/local/openms_mztabexporter.nf | 4 +- ..._fdrfilterruns.nf => pyopenms_idfilter.nf} | 14 +-- nextflow.config | 7 +- nextflow_schema.json | 20 ++++ subworkflows/local/map_alignment.nf | 23 ++--- workflows/mhcquant.nf | 91 +++++++++++++------ 13 files changed, 175 insertions(+), 76 deletions(-) rename bin/{fdr_filter_runs.py => IDFilter.py} (74%) create mode 100644 modules/local/openms_idripper.nf rename modules/local/{pyopenms_fdrfilterruns.nf => pyopenms_idfilter.nf} (67%) diff --git a/bin/fdr_filter_runs.py b/bin/IDFilter.py similarity index 74% rename from bin/fdr_filter_runs.py rename to bin/IDFilter.py index 2a4ca0cc..4931ee0e 100755 --- a/bin/fdr_filter_runs.py +++ b/bin/IDFilter.py @@ -1,5 +1,5 @@ #!/usr/bin/env python -# Written by Jonas Scheid +# Written by Jonas Scheid under the MIT license from pyopenms import * import pandas as pd @@ -13,9 +13,9 @@ def parse_args() -> argparse.Namespace: :return: parsed arguments :rtype: argparse.Namespace """ - parser = argparse.ArgumentParser(description="Filter runs by hits in FDR-filtered Percolator output.") + parser = argparse.ArgumentParser(description="Filter idXML by a given whitelist of peptides.") parser.add_argument("--input", required=True, type=str, help="Input idXML file.") - parser.add_argument("--pout", required=True, type=str, help="Percolator output file containing fdr filtered hits merged from all replicates.") + parser.add_argument("--whitelist", required=True, type=str, help="IdXML file, which peptide IDs are used as whitelist filter.") parser.add_argument("--output", required=True, type=str, help="Filtered idXML file.") return parser.parse_args() @@ -52,7 +52,7 @@ def filter_run(protein_ids, peptide_ids, whitelist) -> tuple[list, list]: ids_to_keep = [peptide_id for peptide_id in peptide_ids for hit in peptide_id.getHits() if hit.getSequence().toString() in whitelist] filter.keepPeptidesWithMatchingSequences(peptide_ids, ids_to_keep, ignore_mods=False) # We only want to have unique peptide sequences - filter.keepBestPerPeptide(peptide_ids, ignore_mods=False, ignore_charges=True, nr_best_spectrum=1) + filter.keepBestPerPeptide(peptide_ids, ignore_mods=False, ignore_charges=False, nr_best_spectrum=1) filter.removeEmptyIdentifications(peptide_ids) # We only want to have protein accessions that are referenced by the fdr-filtered peptide hits filter.removeUnreferencedProteins(protein_ids, peptide_ids) @@ -63,20 +63,19 @@ def filter_run(protein_ids, peptide_ids, whitelist) -> tuple[list, list]: def main(): args = parse_args() - # Read filtered percolator output - pout_protein_ids, pout_peptide_ids = parse_idxml(args.pout) - # Read idXML files of runs - run_protein_ids, run_peptide_ids = parse_idxml(args.input) + protein_ids, peptide_ids = parse_idxml(args.input) + # Read file containing peptides to keep + whitelist_protein_ids, whitelist_peptide_ids = parse_idxml(args.whitelist) # Get string representation of peptide sequences in fdr_filtered_peptides - pout_peptides = [hit.getSequence().toString() for id in pout_peptide_ids for hit in id.getHits()] + whitelist_peptides = [hit.getSequence().toString() for id in whitelist_peptide_ids for hit in id.getHits()] # Filter runs for peptides only in the fdr_filtered_peptides list - run_protein_id_filtered, run_peptide_ids_filtered = filter_run(run_protein_ids, run_peptide_ids, pout_peptides) + protein_id_filtered, peptide_ids_filtered = filter_run(protein_ids, peptide_ids, whitelist_peptides) # Write filtered run to idXML file - IdXMLFile().store(args.output, run_protein_id_filtered, run_peptide_ids_filtered) + IdXMLFile().store(args.output, protein_id_filtered, peptide_ids_filtered) if __name__ == "__main__": diff --git a/conf/modules.config b/conf/modules.config index 045a8862..ea24ca68 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -130,7 +130,7 @@ process { ] } - withName: 'OPENMS_MZTABEXPORTER_QUANT' { + withName: 'OPENMS_MZTABEXPORTER_ID|OPENMS_MZTABEXPORTER_QUANT' { publishDir = [ path: {"${params.outdir}/intermediate_results/features"}, mode: params.publish_dir_mode, @@ -139,6 +139,13 @@ process { } withName: 'OPENMS_FEATUREFINDERIDENTIFICATION' { + ext.args = [ + "-extract:mz_window ${params.quantification_mz_window}", + "-extract:rt_window ${params.quantification_rt_window}", + "-detect:mapping_tolerance ${params.quantification_mapping_tolerance}", + "-detect:peak_width ${params.quantification_peak_width}", + "-detect:min_peak_width ${params.quantification_min_peak_width}" + ].join(' ').trim() publishDir = [ path: {"${params.outdir}/intermediate_results/features"}, mode: params.publish_dir_mode, @@ -146,7 +153,7 @@ process { ] } - withName: 'OPENMS_TEXTEXPORTER_UNQUANTIFIED|OPENMS_TEXTEXPORTER_QUANTIFIED' { + withName: 'OPENMS_TEXTEXPORTER_ID|OPENMS_TEXTEXPORTER_QUANTIFIED' { publishDir = [ path: {"${params.outdir}/"}, mode: params.publish_dir_mode, diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index f4665c01..a254cb29 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -11,7 +11,7 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { tuple val(meta), path(mzml), path(id_int), path(id_ext) output: - tuple val(meta), path("*.featureXML"), emit: featurexml + tuple val(meta), path("*_out.featureXML"), emit: featurexml path "versions.yml" , emit: versions when: @@ -19,13 +19,16 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { script: def prefix = task.ext.prefix ?: "${meta.sample}_${meta.id}" - def arguments = params.quantification_fdr ? "-id $id_int -id_ext $id_ext -svm:min_prob ${params.quantification_min_prob}" : "-id $id_ext" + def args = task.ext.args ?: '' + def quant_fdr = params.quantification_fdr ? "-id $id_int -id_ext $id_ext -svm:min_prob ${params.quantification_min_prob}" : "-id $id_ext" + args = args + " $quant_fdr" """ FeatureFinderIdentification -in $mzml \\ - -out ${prefix}.featureXML \\ + -out ${prefix}_out.featureXML \\ -threads $task.cpus \\ - ${arguments} + -candidates_out ${prefix}_candidates.featureXML \\ + $args cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/local/openms_filefilter.nf b/modules/local/openms_filefilter.nf index 27da384c..440c164f 100644 --- a/modules/local/openms_filefilter.nf +++ b/modules/local/openms_filefilter.nf @@ -18,7 +18,7 @@ process OPENMS_FILEFILTER { task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${mzml.baseName}_cleaned" + def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}" """ FileFilter -in $mzml \\ -out ${prefix}.mzML \\ diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index 9c807c15..2f8927b7 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -8,7 +8,7 @@ process OPENMS_IDFILTER { 'biocontainers/openms:2.9.1--h135471a_1' }" input: - tuple val(meta), path(idxml), file(peptide_filter) + tuple val(meta), path(idxml), val(peptide_filter) output: tuple val(meta), path("*.idXML"), emit: idxml @@ -18,20 +18,18 @@ process OPENMS_IDFILTER { task.ext.when == null || task.ext.when script: - def whitelist = "$peptide_filter" - def prefix = task.ext.prefix ?: "${meta.id}_-_${idxml.baseName}_filtered" + def prefix = task.ext.prefix ?: "${meta.id}_${idxml.baseName}_filtered" def args = task.ext.args ?: '' - if (whitelist == "input.2") { - whitelist = " " + if (peptide_filter != null) { + args += "-whitelist:peptides $peptide_filter" } """ IDFilter -in $idxml \\ -out ${prefix}.idXML \\ -threads $task.cpus \\ - $args \\ - $whitelist + $args cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/modules/local/openms_idripper.nf b/modules/local/openms_idripper.nf new file mode 100644 index 00000000..a7e9a539 --- /dev/null +++ b/modules/local/openms_idripper.nf @@ -0,0 +1,34 @@ +process OPENMS_IDRIPPER { + tag "$merge_id.id" + label 'process_single' + + conda "bioconda::openms=2.9.1" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : + 'biocontainers/openms:2.9.1--h135471a_1' }" + + input: + tuple val(merge_id), path(merged_idxml) + + output: + tuple val(merge_id), path("*.idXML"), emit: ripped + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + + """ + IDRipper -in $merged_idxml \\ + -out . \\ + -threads $task.cpus \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index 63ed8bd4..e677865f 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -24,6 +24,7 @@ process OPENMS_MAPALIGNERIDENTIFICATION { """ MapAlignerIdentification -in $idxmls \\ -trafo_out ${out_names} \\ + -debug 1000 \\ $args cat <<-END_VERSIONS > versions.yml diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index f87aa53c..04a5c293 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -8,7 +8,7 @@ process OPENMS_MZTABEXPORTER { 'biocontainers/openms:2.9.1--h135471a_1' }" input: - tuple val(meta), path(mztab) + tuple val(meta), path(in_file) output: tuple val(meta), path("*.mzTab"), emit: mztab @@ -22,7 +22,7 @@ process OPENMS_MZTABEXPORTER { def args = task.ext.args ?: '' """ - MzTabExporter -in $mztab \\ + MzTabExporter -in $in_file \\ -out ${prefix}.mzTab \\ -threads $task.cpus \\ $args diff --git a/modules/local/pyopenms_fdrfilterruns.nf b/modules/local/pyopenms_idfilter.nf similarity index 67% rename from modules/local/pyopenms_fdrfilterruns.nf rename to modules/local/pyopenms_idfilter.nf index f8bfcc50..cabb8e7b 100644 --- a/modules/local/pyopenms_fdrfilterruns.nf +++ b/modules/local/pyopenms_idfilter.nf @@ -1,4 +1,4 @@ -process PYOPENMS_FDRFILTERRUNS { +process PYOPENMS_IDFILTER { tag "$meta.id" label 'process_low' @@ -8,23 +8,23 @@ process PYOPENMS_FDRFILTERRUNS { 'biocontainers/pyopenms:3.0.0--py311h9b8898c_0' }" input: - tuple val(merge_id), val(meta), path(idxml), path(pout_idxml) + tuple val(meta), path(idxml), path(whitelist) output: - tuple val(merge_id), val(meta), path("*_fdr_filtered.idXML") , emit: fdr_filtered_runs + tuple val(meta), path("*_fdr_filtered.idXML") , emit: filtered path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when script: - prefix = task.ext.prefix ?: "${meta.id}_${merge_id.id}_fdr_filtered" + prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}_fdr_filtered" """ - fdr_filter_runs.py \\ + IDFilter.py \\ --input $idxml \\ - --pout $pout_idxml \\ - --output ${prefix}.idXML \\ + --whitelist $whitelist \\ + --output ${prefix}.idXML cat <<-END_VERSIONS > versions.yml "${task.process}": diff --git a/nextflow.config b/nextflow.config index 702fb6c3..191dc33f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -48,7 +48,12 @@ params { prec_charge = '2:3' precursor_mass_tolerance = 5 quantification_fdr = null - quantification_min_prob = 0 + quantification_min_prob = 0.9 + quantification_mz_window = 5 + quantification_rt_window = 0 + quantification_peak_width = 60 + quantification_min_peak_width = 0.2 + quantification_mapping_tolerance= 0 refine_fdr_on_predicted_subset = false remove_precursor_peak = false run_centroidisation = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 2c357e32..2ff24172 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -367,6 +367,26 @@ "quantification_min_prob": { "type": "number", "description": "Specify a cut off probability value for quantification events as a filter" + }, + "quantification_mz_window": { + "type": "number", + "description": "Specify a m/z window for matching between runs" + }, + "quantification_rt_window": { + "type": "number", + "description": "Specify a rt window for matching between runs" + }, + "quantification_mapping_tolerance": { + "type": "number", + "description": "Specify a rt mapping tolerance for mapping features between runs" + }, + "quantification_peak_width": { + "type": "number", + "description": "Specify a peak width for feature extraction" + }, + "quantification_min_peak_width": { + "type": "number", + "description": "Specify a minimum peak width for quantification" } } }, diff --git a/subworkflows/local/map_alignment.nf b/subworkflows/local/map_alignment.nf index 1dbaeba4..9704693e 100644 --- a/subworkflows/local/map_alignment.nf +++ b/subworkflows/local/map_alignment.nf @@ -9,34 +9,35 @@ include { workflow MAP_ALIGNMENT { take: - fdr_filtered_runs - mzml_files + runs_to_be_aligned + mzml main: ch_versions = Channel.empty() // Compute group-wise alignment rt transformation - OPENMS_MAPALIGNERIDENTIFICATION(fdr_filtered_runs.groupTuple()) + OPENMS_MAPALIGNERIDENTIFICATION( runs_to_be_aligned ) ch_versions = ch_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out.versions.first().ifEmpty(null)) // MapAligner module might return trafoXML files and meta information in the wrong order, so we need to take care of that - joined_trafos = OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml + OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml .transpose() .flatMap { meta, trafoxml -> ident = trafoxml.baseName.split('_').first() [[[id:ident, sample:meta.sample, condition:meta.condition, ext:meta.ext], trafoxml]] } + .set { joined_trafos } // Intermediate step to join RT transformation files with mzml channels -> [meta, idxml, mzml] - joined_trafos_mzmls = mzml_files.join(joined_trafos) + joined_trafos_mzmls = mzml.join(joined_trafos) // Intermediate step to join RT transformation files with idxml channels -> [meta, idxml, trafoxml] - joined_trafos_ids = fdr_filtered_runs - .map { - merge_id, meta, idxml -> [meta, idxml] - } - .join(joined_trafos) + runs_to_be_aligned + .map { merge_id, meta, idxml -> [meta, idxml] } + .transpose() + .join(joined_trafos) + .set { joined_trafos_ids } // Align mzML files using trafoXMLs OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out.versions.first().ifEmpty(null)) - // Align unfiltered idXMLfiles using trafoXMLs + // Align idXMLfiles using trafoXMLs OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out.versions.first().ifEmpty(null)) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index ce0822b6..fb476d9e 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -80,14 +80,17 @@ include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_COMET } from include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/openms_idfilter' include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../modules/local/openms_idmerger' +include { OPENMS_IDRIPPER } from '../modules/local/openms_idripper' include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' -include { PYOPENMS_FDRFILTERRUNS } from '../modules/local/pyopenms_fdrfilterruns' +include { PYOPENMS_IDFILTER } from '../modules/local/pyopenms_idfilter' include { PYOPENMS_IONANNOTATOR } from '../modules/local/pyopenms_ionannotator' -include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_FDR } from '../modules/local/openms_textexporter' -include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_UNQUANTIFIED } from '../modules/local/openms_textexporter' +include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_ID } from '../modules/local/openms_textexporter' +include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_QUANTIFIED } from '../modules/local/openms_textexporter' +include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTER_ID } from '../modules/local/openms_mztabexporter' + // // SUBWORKFLOW: Consisting of a mix of local and nf-core/modules @@ -236,13 +239,18 @@ workflow MHCQUANT { // Index decoy and target hits OPENMS_PEPTIDEINDEXER(ch_comet_out_idxml_proceeding.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) - // Save indexed runs for later use to keep meta-run information + // Save indexed runs for later use to keep meta-run information. Sort based on file id ch_proceeding_idx = OPENMS_PEPTIDEINDEXER.out.idxml - .map { - meta, idxml -> - [[id:meta.sample + "_" + meta.condition], meta, idxml] + .map { meta, idxml -> + [[id:meta.sample + "_" + meta.condition], meta, [id:meta.id, file:idxml]] } .groupTuple() + .map { + merge_id, meta, idxml -> + // Create a custom comparator to sort based on id + def comparator = { a, b -> a.id <=> b.id } + [merge_id, meta.sort(comparator), idxml.sort(comparator).file] + } ch_runs_to_merge = ch_proceeding_idx .map { @@ -262,14 +270,6 @@ workflow MHCQUANT { // Filter by percolator q-value OPENMS_IDFILTER_Q_VALUE(OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [tuple(it[0], it[1], null)] }) ch_versions = ch_versions.mix(OPENMS_IDFILTER_Q_VALUE.out.versions.ifEmpty(null)) - // Prepare for check if file is empty - OPENMS_TEXTEXPORTER_FDR(OPENMS_IDFILTER_Q_VALUE.out.idxml) - // Return an error message when there is only a header present in the document - OPENMS_TEXTEXPORTER_FDR.out.tsv.map { - meta, tsv -> if (tsv.size() < 130) { - log.warn "It seems that there were no significant hits found for this sample: " + meta.sample + "\nPlease consider incrementing the '--fdr_threshold' after removing the work directory or to exclude this sample. " - } - } // // SUBWORKFLOW: Refine the FDR values on the predicted subset @@ -293,17 +293,32 @@ workflow MHCQUANT { // SUBWORKFLOW: QUANT // if (!params.skip_quantification) { - // Combine group-wise idXML files with percolator output - ch_runs_to_be_aligned = filter_q_value - .cross(ch_proceeding_idx.transpose()) - .map {pout, run -> [pout[0], run[1], run[2], pout[1]] } // -> [merge_id, meta, run_idxml, percolator_out] - - // Filter runs based on fdr filtered coprocessed percolator output - PYOPENMS_FDRFILTERRUNS ( ch_runs_to_be_aligned ) - ch_versions = ch_versions.mix(PYOPENMS_FDRFILTERRUNS.out.versions.ifEmpty(null)) + // Rip post-percolator idXML files + OPENMS_IDRIPPER( OPENMS_PERCOLATORADAPTER.out.idxml ).ripped + .join(filter_q_value) + .join(ch_proceeding_idx) + // [merge_id, [idxml_run1, idxml_run2, ...], pout_filtered, meta, [pre_perc_run1_idxml, pre_perc_run2_idxml, ...]] + .map {merge_id, ripped, fdrfiltered, meta, indexed -> [meta, ripped, fdrfiltered] } + .transpose() + // [meta_run1, idxml_run1, pout_filtered] [meta_run2, idxml_run2, pout_filtered] ... + .set { ch_runs_to_be_filtered } + + // Filter runs based on fdr filtered coprocessed percolator output. + // NOTE: This is an alternative filtering method that will be replaced by IDFilter with new release of OpenMS + PYOPENMS_IDFILTER( ch_runs_to_be_filtered ).filtered + .map { meta, idxml -> + [[id:meta.sample + "_" + meta.condition], meta, [id:meta.id, file:idxml]] + } + .groupTuple() + .map { merge_id, meta, idxml -> + // Create a custom comparator to sort based on id + def comparator = { a, b -> a.id <=> b.id } + [merge_id, meta.sort(comparator), idxml.sort(comparator).file] + } + .set { ch_runs_to_be_aligned } MAP_ALIGNMENT( - PYOPENMS_FDRFILTERRUNS.out.fdr_filtered_runs, + ch_runs_to_be_aligned, ch_clean_mzml_file ) ch_versions = ch_versions.mix(MAP_ALIGNMENT.out.versions.ifEmpty(null)) @@ -315,11 +330,19 @@ workflow MHCQUANT { .groupTuple()) // Manipulate channels such that we end up with : [meta, mzml, run_idxml, merged_runs_idxml] - OPENMS_IDMERGER_QUANT.out.idxml - .cross(MAP_ALIGNMENT.out.aligned_idxml.map { meta, idxml -> [[id:meta.sample + "_" + meta.condition], meta, idxml] }) - .map { merged_idxmls, aligned_idxml -> [aligned_idxml[1], aligned_idxml[2], merged_idxmls[1]] } - .join(MAP_ALIGNMENT.out.aligned_mzml) - .map { it -> [it[0], it[3], it[1], it[2]] } + MAP_ALIGNMENT.out.aligned_mzml + .join(MAP_ALIGNMENT.out.aligned_idxml) + .map {meta, mzml, idxml -> + [[id:meta.sample + "_" + meta.condition], meta, [id:meta.id, file:mzml], [id:meta.id, file:idxml]] } + .groupTuple() + .map { merge_id, meta, mzml, idxml -> + // Create a custom comparator to sort based on id + def comparator = { a, b -> a.id <=> b.id } + [merge_id, meta.sort(comparator), mzml.sort(comparator).file, idxml.sort(comparator).file]} + .join(OPENMS_IDMERGER_QUANT.out.idxml) + .map { merge_id, meta, mzml, idxml, merged_idxml -> + [meta, mzml, idxml, merged_idxml] } + .transpose() .set { ch_runs_to_be_quantified } PROCESS_FEATURE ( @@ -328,7 +351,15 @@ workflow MHCQUANT { ch_versions = ch_versions.mix(PROCESS_FEATURE.out.versions.ifEmpty(null)) } else { - OPENMS_TEXTEXPORTER_UNQUANTIFIED(filter_q_value.flatMap { ident, meta, idxml -> [[meta, idxml]] }) + // Prepare for check if file is empty + OPENMS_TEXTEXPORTER_ID(OPENMS_IDFILTER_Q_VALUE.out.idxml) + // Return an error message when there is only a header present in the document + OPENMS_TEXTEXPORTER_ID.out.tsv.map { + meta, tsv -> if (tsv.size() < 130) { + log.warn "It seems that there were no significant hits found for this sample: " + meta.sample + "\nPlease consider incrementing the '--fdr_threshold' after removing the work directory or to exclude this sample. " + } + } + OPENMS_MZTABEXPORTER_ID(filter_q_value) } // From a9cfc37b82244f661006b1af55c38778ba3e7afb Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 18 Sep 2023 10:11:14 +0000 Subject: [PATCH 065/126] Update to openms 3.0.0 --- modules/local/openms_cometadapter.nf | 6 +- modules/local/openms_decoydatabase.nf | 4 +- modules/local/openms_falsediscoveryrate.nf | 4 +- .../openms_featurefinderidentification.nf | 4 +- .../local/openms_featurelinkerunlabeledkd.nf | 4 +- modules/local/openms_filefilter.nf | 4 +- modules/local/openms_idconflictresolver.nf | 4 +- modules/local/openms_idfilter.nf | 4 +- modules/local/openms_idmerger.nf | 4 +- modules/local/openms_idripper.nf | 4 +- .../local/openms_mapaligneridentification.nf | 4 +- modules/local/openms_maprttransformer.nf | 4 +- modules/local/openms_mztabexporter.nf | 4 +- modules/local/openms_peakpickerhires.nf | 4 +- modules/local/openms_peptideindexer.nf | 4 +- modules/local/openms_percolatoradapter.nf | 4 +- modules/local/openms_psmfeatureextractor.nf | 4 +- modules/local/openms_textexporter.nf | 4 +- modules/nf-core/fastqc/main.nf | 59 +++++++++++++++++++ modules/nf-core/fastqc/meta.yml | 52 ++++++++++++++++ 20 files changed, 148 insertions(+), 37 deletions(-) create mode 100644 modules/nf-core/fastqc/main.nf create mode 100644 modules/nf-core/fastqc/meta.yml diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index ab531a9d..a1be6f58 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -2,10 +2,10 @@ process OPENMS_COMETADAPTER { tag "$meta.id" label 'process_high' - conda "bioconda::openms-thirdparty=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : - 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(mzml), path(fasta) diff --git a/modules/local/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf index 3c4970d6..190a5e63 100644 --- a/modules/local/openms_decoydatabase.nf +++ b/modules/local/openms_decoydatabase.nf @@ -4,8 +4,8 @@ process OPENMS_DECOYDATABASE { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(fasta) diff --git a/modules/local/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf index 8ff40dd8..f92c4d78 100644 --- a/modules/local/openms_falsediscoveryrate.nf +++ b/modules/local/openms_falsediscoveryrate.nf @@ -4,8 +4,8 @@ process OPENMS_FALSEDISCOVERYRATE { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(idxml) diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index a254cb29..89be81eb 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -4,8 +4,8 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(mzml), path(id_int), path(id_ext) diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index e4976128..09bce02c 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -4,8 +4,8 @@ process OPENMS_FEATURELINKERUNLABELEDKD { conda "bioconda::openms-thirdparty=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : - 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(features) diff --git a/modules/local/openms_filefilter.nf b/modules/local/openms_filefilter.nf index 440c164f..3ea4ad1f 100644 --- a/modules/local/openms_filefilter.nf +++ b/modules/local/openms_filefilter.nf @@ -4,8 +4,8 @@ process OPENMS_FILEFILTER { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(mzml) diff --git a/modules/local/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf index b089820a..1288675c 100644 --- a/modules/local/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -4,8 +4,8 @@ process OPENMS_IDCONFLICTRESOLVER { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(consensus) diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index 2f8927b7..1da796df 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -4,8 +4,8 @@ process OPENMS_IDFILTER { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(idxml), val(peptide_filter) diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf index 78f1e414..331a234a 100644 --- a/modules/local/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -4,8 +4,8 @@ process OPENMS_IDMERGER { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(merge_id), path(idxmls) diff --git a/modules/local/openms_idripper.nf b/modules/local/openms_idripper.nf index a7e9a539..6b581b8e 100644 --- a/modules/local/openms_idripper.nf +++ b/modules/local/openms_idripper.nf @@ -4,8 +4,8 @@ process OPENMS_IDRIPPER { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(merge_id), path(merged_idxml) diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index e677865f..6e84c1b1 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -4,8 +4,8 @@ process OPENMS_MAPALIGNERIDENTIFICATION { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(merge_id), val(meta), path(idxmls) diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index edebca4e..df0aa357 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -4,8 +4,8 @@ process OPENMS_MAPRTTRANSFORMER { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(alignment_file), path(trafoxml) diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index 04a5c293..a05afcc7 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -4,8 +4,8 @@ process OPENMS_MZTABEXPORTER { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(in_file) diff --git a/modules/local/openms_peakpickerhires.nf b/modules/local/openms_peakpickerhires.nf index 588ba8c3..41674ce5 100644 --- a/modules/local/openms_peakpickerhires.nf +++ b/modules/local/openms_peakpickerhires.nf @@ -4,8 +4,8 @@ process OPENMS_PEAKPICKERHIRES { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(mzml) diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index e2c5e08e..8c65f4ad 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -4,8 +4,8 @@ process OPENMS_PEPTIDEINDEXER { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(idxml), path(fasta) diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index 53b0cde4..60c0feb8 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -4,8 +4,8 @@ process OPENMS_PERCOLATORADAPTER { conda "bioconda::openms-thirdparty=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : - 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : + 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" input: tuple val(meta), path(merged_with_features) diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index e11c914b..279cf18b 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -4,8 +4,8 @@ process OPENMS_PSMFEATUREEXTRACTOR { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(merged) diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index 09d53349..401d5ce1 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -4,8 +4,8 @@ process OPENMS_TEXTEXPORTER { conda "bioconda::openms=2.9.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'quay.io/biocontainers/openms:2.9.1--h135471a_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'quay.io/biocontainers/openms:3.0.0--h8964181_1' }" input: tuple val(meta), path(consensus_resolved) diff --git a/modules/nf-core/fastqc/main.nf b/modules/nf-core/fastqc/main.nf new file mode 100644 index 00000000..05730368 --- /dev/null +++ b/modules/nf-core/fastqc/main.nf @@ -0,0 +1,59 @@ +process FASTQC { + tag "$meta.id" + label 'process_medium' + + conda (params.enable_conda ? "bioconda::fastqc=0.11.9" : null) + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/fastqc:0.11.9--0' : + 'quay.io/biocontainers/fastqc:0.11.9--0' }" + + input: + tuple val(meta), path(reads) + + output: + tuple val(meta), path("*.html"), emit: html + tuple val(meta), path("*.zip") , emit: zip + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + // Add soft-links to original FastQs for consistent naming in pipeline + def prefix = task.ext.prefix ?: "${meta.id}" + if (meta.single_end) { + """ + [ ! -f ${prefix}.fastq.gz ] && ln -s $reads ${prefix}.fastq.gz + fastqc $args --threads $task.cpus ${prefix}.fastq.gz + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) + END_VERSIONS + """ + } else { + """ + [ ! -f ${prefix}_1.fastq.gz ] && ln -s ${reads[0]} ${prefix}_1.fastq.gz + [ ! -f ${prefix}_2.fastq.gz ] && ln -s ${reads[1]} ${prefix}_2.fastq.gz + fastqc $args --threads $task.cpus ${prefix}_1.fastq.gz ${prefix}_2.fastq.gz + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) + END_VERSIONS + """ + } + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + """ + touch ${prefix}.html + touch ${prefix}.zip + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) + END_VERSIONS + """ +} diff --git a/modules/nf-core/fastqc/meta.yml b/modules/nf-core/fastqc/meta.yml new file mode 100644 index 00000000..4da5bb5a --- /dev/null +++ b/modules/nf-core/fastqc/meta.yml @@ -0,0 +1,52 @@ +name: fastqc +description: Run FastQC on sequenced reads +keywords: + - quality control + - qc + - adapters + - fastq +tools: + - fastqc: + description: | + FastQC gives general quality metrics about your reads. + It provides information about the quality score distribution + across your reads, the per base sequence content (%A/C/G/T). + You get information about adapter contamination and other + overrepresented sequences. + homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ + documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ + licence: ["GPL-2.0-only"] +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - reads: + type: file + description: | + List of input FastQ files of size 1 and 2 for single-end and paired-end data, + respectively. +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - html: + type: file + description: FastQC report + pattern: "*_{fastqc.html}" + - zip: + type: file + description: FastQC report archive + pattern: "*_{fastqc.zip}" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@drpatelh" + - "@grst" + - "@ewels" + - "@FelixKrueger" From 40217160dfa25d6db4d46a0f6b5071166e61b2cc Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 18 Sep 2023 10:11:56 +0000 Subject: [PATCH 066/126] replace dev container with mulled container on quay --- modules/local/deeplc.nf | 4 +++- modules/local/ms2pip.nf | 4 +++- 2 files changed, 6 insertions(+), 2 deletions(-) diff --git a/modules/local/deeplc.nf b/modules/local/deeplc.nf index 800c510f..5f7ea37d 100644 --- a/modules/local/deeplc.nf +++ b/modules/local/deeplc.nf @@ -3,7 +3,9 @@ process DEEPLC { label 'process_medium' conda "bioconda::deeplc=2.2.0 bioconda::pyopenms=2.9.1" - container 'ghcr.io/jonasscheid/mhcquant:deeplc' + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mulled-v2-beb85d5ee68ba9251d26079ca28797d51ea3c49a:857e5e7908422b6ea5016a3c313f67087fbe2f8b-0' : + 'biocontainers/mulled-v2-beb85d5ee68ba9251d26079ca28797d51ea3c49a:857e5e7908422b6ea5016a3c313f67087fbe2f8b-0' }" input: tuple val(meta), path(idxml_in) diff --git a/modules/local/ms2pip.nf b/modules/local/ms2pip.nf index 911e3ce9..c66cb357 100644 --- a/modules/local/ms2pip.nf +++ b/modules/local/ms2pip.nf @@ -3,7 +3,9 @@ process MS2PIP { label 'process_low' conda "bioconda::ms2pip=3.11.0 bioconda::pyopenms=2.9.1" - container 'ghcr.io/jonasscheid/mhcquant:ms2pip' + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/mulled-v2-beb85d5ee68ba9251d26079ca28797d51ea3c49a:857e5e7908422b6ea5016a3c313f67087fbe2f8b-0' : + 'biocontainers/mulled-v2-beb85d5ee68ba9251d26079ca28797d51ea3c49a:857e5e7908422b6ea5016a3c313f67087fbe2f8b-0' }" input: tuple val(meta), path(idxml_in), path(mzml) From c26ddf4383340085869fde853739b7691bea31e7 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 18 Sep 2023 10:27:06 +0000 Subject: [PATCH 067/126] Depricate old rt prediction --- .github/workflows/ci.yml | 2 +- modules/local/openms_rtmodel.nf | 35 ------------------------------- modules/local/openms_rtpredict.nf | 35 ------------------------------- nextflow_schema.json | 17 --------------- subworkflows/local/predict_rt.nf | 33 ----------------------------- workflows/mhcquant.nf | 12 ----------- 6 files changed, 1 insertion(+), 133 deletions(-) delete mode 100644 modules/local/openms_rtmodel.nf delete mode 100644 modules/local/openms_rtpredict.nf delete mode 100644 subworkflows/local/predict_rt.nf diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 822c1c48..b88d1c50 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -60,4 +60,4 @@ jobs: - name: Run pipeline with additional params run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT --spectrum_batch_size 2000 --use_deeplc --use_ms2pip --outdir ./results + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT --spectrum_batch_size 2000 --use_deeplc --use_ms2pip --annotate_ions --outdir ./results diff --git a/modules/local/openms_rtmodel.nf b/modules/local/openms_rtmodel.nf deleted file mode 100644 index 5a9aa85a..00000000 --- a/modules/local/openms_rtmodel.nf +++ /dev/null @@ -1,35 +0,0 @@ -process OPENMS_RTMODEL { - tag "$meta.id" - label 'process_single' - - conda "bioconda::openms=2.9.1" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:2.9.1--h135471a_1' : - 'biocontainers/openms:2.9.1--h135471a_1' }" - - input: - tuple val(meta), path(rt_training) - - output: - tuple val(meta), path("*_rt_training.txt"), path("*.paramXML"), path("*_trainset.txt"), emit: complete - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta.sample}" - - """ - RTModel -in $rt_training \\ - -cv:skip_cv \\ - -out ${prefix}_rt_training.txt \\ - -out_oligo_params ${prefix}_params.paramXML \\ - -out_oligo_trainset ${prefix}_trainset.txt - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} diff --git a/modules/local/openms_rtpredict.nf b/modules/local/openms_rtpredict.nf deleted file mode 100644 index 933823b0..00000000 --- a/modules/local/openms_rtpredict.nf +++ /dev/null @@ -1,35 +0,0 @@ -process OPENMS_RTPREDICT { - tag "$meta.id" - label 'process_single' - - conda "bioconda::openms-thirdparty=2.9.1" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:2.9.1--h9ee0642_1' : - 'biocontainers/openms-thirdparty:2.9.1--h9ee0642_1' }" - - input: - tuple val(meta), path(idxml), path(rt_model), path(rt_params), path(trainset) - - output: - tuple val(meta), path("*.csv"), emit: csv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta.sample}_RTpredicted" - - """ - RTPredict -in_id $idxml \\ - -svm_model $rt_model \\ - -in_oligo_params $rt_params \\ - -in_oligo_trainset $trainset \\ - -out_text:file ${prefix}.csv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - openms-thirdparty: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} diff --git a/nextflow_schema.json b/nextflow_schema.json index 2ff24172..5f9c5f07 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -456,20 +456,6 @@ } } }, - "rt_prediction": { - "title": "RT Prediction", - "type": "object", - "fa_icon": "fas fa-timeline", - "description": "", - "default": "", - "properties": { - "predict_RT": { - "type": "boolean", - "fa_icon": "fas fa-wrench", - "description": "Set this option to predict retention times of all identified peptides and possible neoepitopes based on high scoring ids" - } - } - }, "institutional_config_options": { "title": "Institutional config options", "type": "object", @@ -704,9 +690,6 @@ { "$ref": "#/definitions/variant_options" }, - { - "$ref": "#/definitions/rt_prediction" - }, { "$ref": "#/definitions/institutional_config_options" }, diff --git a/subworkflows/local/predict_rt.nf b/subworkflows/local/predict_rt.nf deleted file mode 100644 index 894eddf9..00000000 --- a/subworkflows/local/predict_rt.nf +++ /dev/null @@ -1,33 +0,0 @@ -/* - * Perform the Retention time prediction when the parameter --predict_RT is provided - */ - -include { OPENMS_RTMODEL } from '../../modules/local/openms_rtmodel' -include { - OPENMS_RTPREDICT as OPENMS_RTPREDICT_FOUND_PEPTIDES - OPENMS_RTPREDICT as OPENMS_RTPREDICT_NEOEPITOPES} from '../../modules/local/openms_rtpredict' - - -workflow PREDICT_RT { - take: - filter_q_value - ch_predicted_possible_neoepitopes - ch_predicted_possible_neoepitopes_II - - main: - ch_versions = Channel.empty() - - // Train Retention Times Predictor - OPENMS_RTMODEL(filter_q_value) - ch_versions = ch_versions.mix(OPENMS_RTMODEL.out.versions.first().ifEmpty(null)) - // Retention Times Predictor Found Peptides - OPENMS_RTPREDICT_FOUND_PEPTIDES(filter_q_value.join(OPENMS_RTMODEL.out.complete, by:[0])) - ch_versions = ch_versions.mix(OPENMS_RTPREDICT_FOUND_PEPTIDES.out.versions.first().ifEmpty(null)) - // Retention Times Predictor possible Neoepitopes - OPENMS_RTPREDICT_NEOEPITOPES(ch_predicted_possible_neoepitopes.mix(ch_predicted_possible_neoepitopes_II).join(OPENMS_RTMODEL.out.complete, by:[0])) - ch_versions = ch_versions.mix(OPENMS_RTPREDICT_FOUND_PEPTIDES.out.versions.first().ifEmpty(null)) - - emit: - // Define the information that is returned by this workflow - versions = ch_versions -} diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index fb476d9e..02e0a1dd 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -124,7 +124,6 @@ include { REFINE_FDR } from include { PROCESS_FEATURE } from '../subworkflows/local/process_feature.nf' include { PREDICT_CLASS1 } from '../subworkflows/local/predict_class1' include { PREDICT_CLASS2 } from '../subworkflows/local/predict_class2' -include { PREDICT_RT } from '../subworkflows/local/predict_rt' //////////////////////////////////////////////////// /* -- RUN MAIN WORKFLOW -- */ @@ -392,17 +391,6 @@ workflow MHCQUANT { ch_predicted_possible_neoepitopes_II = Channel.empty() } - // - // SUBWORKFLOW: Predict retention time - // - if (params.predict_RT) { - PREDICT_RT ( - filter_q_value.map{ it -> [it[1], it[2]] }, - ch_predicted_possible_neoepitopes, - ch_predicted_possible_neoepitopes_II - ) - } - if (params.annotate_ions) { // Alter the annotation of the filtered q value ch_filtered_idxml = filter_q_value.map { ident, meta, idxml -> [meta.id, idxml] } From 9488a4bc1196001b4cf9f8481e0b73982d8da654 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 18 Sep 2023 10:59:16 +0000 Subject: [PATCH 068/126] depricate openms rt prediction --- docs/output.md | 11 ----------- 1 file changed, 11 deletions(-) diff --git a/docs/output.md b/docs/output.md index 1e74ea39..36a5b569 100644 --- a/docs/output.md +++ b/docs/output.md @@ -171,17 +171,6 @@ The prediction outputs are comma-separated table (CSV) for each allele, listing peptide allele prediction prediction_low prediction_high prediction_percentile ``` -## Retention time prediction - -
    -Output files - -- `RT_prediction` - - `*id_RTpredicted.csv`: If `--predict_RT` is specified, the retention time found peptides are provided - - `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the retention time predicted neoepitopes are provided - -
    - ### MultiQC
    From d43c0408bc9499817551328d408902436501a2cf Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 18 Sep 2023 12:16:36 +0000 Subject: [PATCH 069/126] depricate openms rt prediction --- .github/workflows/ci.yml | 2 +- conf/modules.config | 30 ------------------------------ nextflow.config | 1 - 3 files changed, 1 insertion(+), 32 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index b88d1c50..60cf20db 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -60,4 +60,4 @@ jobs: - name: Run pipeline with additional params run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT --spectrum_batch_size 2000 --use_deeplc --use_ms2pip --annotate_ions --outdir ./results + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --spectrum_batch_size 2000 --use_deeplc --use_ms2pip --annotate_ions --outdir ./results diff --git a/conf/modules.config b/conf/modules.config index ea24ca68..bde2d9a5 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -375,36 +375,6 @@ process { } } -process { - - if (params.predict_RT) { - withName: 'OPENMS_RTMODEL' { - publishDir = [ - path: {"${params.outdir}/RT_prediction"}, - mode: params.publish_dir_mode, - pattern: '*.txt|*.paramXML' - ] - } - - withName: 'OPENMS_RTPREDICT_FOUND_PEPTIDES' { - ext.prefix = {"${meta.sample}_id_files_for_rt_prediction_RTpredicted"} - publishDir = [ - path: {"${params.outdir}/RT_prediction"}, - mode: params.publish_dir_mode, - pattern: '*.csv' - ] - } - - withName: 'OPENMS_RTPREDICT_NEOEPITOPES' { - ext.prefix = {"${meta.sample}_txt_file_for_rt_prediction_RTpredicted"} - publishDir = [ - path: {"${params.outdir}/RT_prediction"}, - mode: params.publish_dir_mode, - pattern: '*.csv' - ] - } - } -} process { diff --git a/nextflow.config b/nextflow.config index 191dc33f..98273b37 100644 --- a/nextflow.config +++ b/nextflow.config @@ -44,7 +44,6 @@ params { 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zyC787atv<4HhaNH#YoC#_sodKJtXshyG4=NeQ2+5mHYH~UDdSa4Z9qn+1fMHggBux z&!4p0^5;KyG1kpj&u)SggqX~p7pBOBDZofDcI!9gq%0%HjHdhgeLiIj3mxXJnw08W zeb7V9`oF48Y?RqTrdz!pH?q`4(q-7ppWNCH%McCQnW-$OeuVUSO9kY~IDfG!Re#<5 zqMw1f_kuLVU@~AaAi^BW9qDtZSr**|AixJoFX?vpAervHm3h&^3`oB^?tJNcz5Fb( zn6@>Cn9<%fd{|L>w+|9iyYPe@eGpX#*UuC99Objq6NG-bPg zb=>|e%QL1(JTo?C4}-(3v|N*s*83bU`NuDj+Q%o^?< zncUo8ASQ_u0kymrgVYxoJ!9Xz6Bb^9t(SE8pJudq-Hr zd)39HpZH#qG+Nt}d7HqNeHeVO*svOZ!MDRQf`*9}zVD7tC4b-5 z_TrzMiiB-$uVoOX!cH@)n``I2ZW?b5=6-(|9`WZqJ#nxc%e9NBQvOavW;pF$ILz&U=hg#^G!(p`jrmEV7o+YyB(~ zLIp*<)@QL+jLhLYI0}u5p*yCiKFkxmIFcbL?0e#|y;&1%AxpAe8?sQp`nY6#PUF&O zpiPwjYNxy5l0+@>M3d!Dv=?^d^nBza8NQGGL5%1B*hcZV`7b0aukwwq0Er}f<#pt=s&-;&I!&RFpNhjn=13e}f^lf1lE%(44X zb1U%a%egOgr+NQsTe5Cd!kcfqC)X)0x9fUW|Ky_Er=lN^XUfL!o>g79(p~@AV&=?R~j!`T6hP`EI3K;1p0={86)cK~BzX=kN3X zf8?K(wPoXyS8o@W$5vFox|;I$(pzi0s`OQXOUiElVXy!Acx4*r?Z$TYbN>GWtNM@K zJIlPYRkyg-+HUWTOwXxzj%?fcDqiMhz>ljx949-=-i-Kh_1KBUKX&esw4a``^RJ>* zXwhtT%ei{n#FzEH|C;yZ>+$!u_x#*+`=L8{b9SH^9&27u3G_Gxqxe`L2UJtdxghk z&-wzDFvLvW{chK5u3{n6GSKKy!P&C6w^IFpbD0bcp^A{{2lcLh_DXj@ybtYvc^;(2 M)78&qol`;+0Fu7JivR!s From 791258d7ff30c806e4601827c0c6826ad76f6f8e Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 19 Sep 2023 11:02:00 +0000 Subject: [PATCH 071/126] adjust ffid settings --- modules/local/openms_featurefinderidentification.nf | 5 ++--- nextflow.config | 2 +- 2 files changed, 3 insertions(+), 4 deletions(-) diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index 89be81eb..b6af1b0d 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -11,7 +11,7 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { tuple val(meta), path(mzml), path(id_int), path(id_ext) output: - tuple val(meta), path("*_out.featureXML"), emit: featurexml + tuple val(meta), path("*.featureXML"), emit: featurexml path "versions.yml" , emit: versions when: @@ -25,9 +25,8 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { """ FeatureFinderIdentification -in $mzml \\ - -out ${prefix}_out.featureXML \\ + -out ${prefix}.featureXML \\ -threads $task.cpus \\ - -candidates_out ${prefix}_candidates.featureXML \\ $args cat <<-END_VERSIONS > versions.yml diff --git a/nextflow.config b/nextflow.config index 98273b37..8b786622 100644 --- a/nextflow.config +++ b/nextflow.config @@ -47,7 +47,7 @@ params { prec_charge = '2:3' precursor_mass_tolerance = 5 quantification_fdr = null - quantification_min_prob = 0.9 + quantification_min_prob = 0 quantification_mz_window = 5 quantification_rt_window = 0 quantification_peak_width = 60 From ab0e4fde0b788d862e160aa1951d712e9564f397 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 15:43:04 +0000 Subject: [PATCH 072/126] Update publishing files --- conf/modules.config | 317 ++++++++++++++++++++++++++------------------ 1 file changed, 191 insertions(+), 126 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index bde2d9a5..f308b557 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -26,116 +26,183 @@ process { } withName: 'CUSTOM_DUMPSOFTWAREVERSIONS' { - publishDir = [ - path: {"${params.outdir}/pipeline_info"}, - mode: params.publish_dir_mode, - pattern: '*_versions.yml' - ] - } + publishDir = [ + path: {"${params.outdir}/pipeline_info"}, + mode: params.publish_dir_mode, + pattern: '*_versions.yml' + ] + } - withName: 'MULTIQC' { - publishDir = [ - path: {"${params.outdir}/multiqc"}, - mode: params.publish_dir_mode, - enabled: true - ] - } + withName: 'MULTIQC' { + publishDir = [ + path: {"${params.outdir}/multiqc"}, + mode: params.publish_dir_mode, + enabled: true + ] + } } process { + withName: 'THERMORAWFILEPARSER' { + publishDir = [ + path: {"${params.outdir}"}, + mode: params.publish_dir_mode, + enabled: false + ] + } + + withName: 'TDF2MZML' { + publishDir = [ + enabled: false + ] + } + withName: 'GENERATE_PROTEINS_FROM_VCF' { - ext.args = [ - "-t ${params.variant_annotation_style}", - "-r ${params.variant_reference}", - params.variant_indel_filter ? "-fINDEL" : "", - params.variant_frameshift_filter ? "-fFS" : "", - params.variant_snp_filter ? "-fSNP" : "" - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}"}, - mode: params.publish_dir_mode, - pattern: '*.fasta' - ] - } + ext.args = [ + "-t ${params.variant_annotation_style}", + "-r ${params.variant_reference}", + params.variant_indel_filter ? "-fINDEL" : "", + params.variant_frameshift_filter ? "-fFS" : "", + params.variant_snp_filter ? "-fSNP" : "" + ].join(' ').trim() + publishDir = [ + path: {"${params.outdir}"}, + mode: params.publish_dir_mode, + pattern: '*.fasta' + ] + } + + withName: 'OPENMS_DECOYDATABASE' { + publishDir = [ + enabled: false + ] + } + + withName: 'OPENMS_FILEFILTER' { + publishDir = [ + enabled: false + ] + } withName: 'OPENMS_MAPALIGNERIDENTIFICATION' { - ext.args = [ - "-model:type linear", - "-algorithm:max_rt_shift ${params.max_rt_alignment_shift}" - ].join(' ').trim() - } + ext.args = [ + "-model:type linear", + "-algorithm:max_rt_shift ${params.max_rt_alignment_shift}" + ].join(' ').trim() + publishDir = [ + path: {"${params.outdir}/intermediate_results/alignment"}, + mode: params.publish_dir_mode, + pattern: '*.trafoXML' + ] + } + + withName: 'OPENMS_MAPRTTRANSFORMERMZML|OPENMS_MAPRTTRANSFORMERIDXML' { + publishDir = [ + enabled: false + ] + } + + withName: 'OPENMS_IDMERGER_QUANT' { + publishDir = [ + enabled: false + ] + } withName: 'OPENMS_COMETADAPTER' { - ext.args = [ - "-precursor_mass_tolerance ${params.precursor_mass_tolerance}", - "-fragment_mass_tolerance ${params.fragment_mass_tolerance}", - "-fragment_bin_offset ${params.fragment_bin_offset}", - "-instrument ${params.instrument}", - "-num_hits ${params.num_hits}", - "-digest_mass_range ${params.digest_mass_range}", - "-max_variable_mods_in_peptide ${params.number_mods}", - "-missed_cleavages 0", - "-precursor_charge ${params.prec_charge}", - "-activation_method ${params.activation_method}", - "-variable_modifications ${params.variable_mods.tokenize(',').collect {"'${it}'"}.join(" ")}", - "-enzyme '${params.enzyme}'", - "-spectrum_batch_size ${params.spectrum_batch_size}" - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}/intermediate_results/comet"}, - mode: params.publish_dir_mode, - pattern: '*.tsv' - ] - } + ext.args = [ + "-precursor_mass_tolerance ${params.precursor_mass_tolerance}", + "-fragment_mass_tolerance ${params.fragment_mass_tolerance}", + "-fragment_bin_offset ${params.fragment_bin_offset}", + "-instrument ${params.instrument}", + "-num_hits ${params.num_hits}", + "-digest_mass_range ${params.digest_mass_range}", + "-max_variable_mods_in_peptide ${params.number_mods}", + "-missed_cleavages 0", + "-precursor_charge ${params.prec_charge}", + "-activation_method ${params.activation_method}", + "-variable_modifications ${params.variable_mods.tokenize(',').collect {"'${it}'"}.join(" ")}", + "-enzyme '${params.enzyme}'", + "-spectrum_batch_size ${params.spectrum_batch_size}" + ].join(' ').trim() + publishDir = [ + path: {"${params.outdir}/intermediate_results/comet"}, + mode: params.publish_dir_mode, + pattern: '*.tsv' + ] + } withName: 'OPENMS_IDFILTER_Q_VALUE' { - ext.prefix = {"${meta.id}_pout_filtered"} - ext.args = [ - "-remove_decoys", - "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", - "-delete_unreferenced_peptide_hits", - (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}/intermediate_results/alignment"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } + ext.prefix = {"${meta.id}_pout_filtered"} + ext.args = [ + "-remove_decoys", + "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", + "-delete_unreferenced_peptide_hits", + (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold + ].join(' ').trim() + publishDir = [ + path: {"${params.outdir}/intermediate_results/percolator"}, + mode: params.publish_dir_mode, + pattern: '*.idXML' + ] + } withName: 'OPENMS_PERCOLATORADAPTER' { - ext.args = [ - "-seed 4711", - "-trainFDR 0.05", - "-testFDR 0.05", - "-enzyme no_enzyme", - "-subset_max_train ${params.subset_max_train}", - "-doc ${params.description_correct_features} ", - (params.fdr_level != 'psm_level_fdrs') ? "-" + params.fdr_level : "" - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}/intermediate_results/percolator"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } + ext.args = [ + "-seed 4711", + "-trainFDR 0.05", + "-testFDR 0.05", + "-enzyme no_enzyme", + "-subset_max_train ${params.subset_max_train}", + "-doc ${params.description_correct_features} ", + (params.fdr_level != 'psm_level_fdrs') ? "-" + params.fdr_level : "" + ].join(' ').trim() + publishDir = [ + path: {"${params.outdir}/intermediate_results/percolator"}, + mode: params.publish_dir_mode, + pattern: '*.idXML' + ] + } withName: 'OPENMS_PSMFEATUREEXTRACTOR' { - publishDir = [ - path: {"${params.outdir}/intermediate_results/features"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } + publishDir = [ + path: {"${params.outdir}/intermediate_results/percolator"}, + mode: params.publish_dir_mode, + pattern: '*.idXML' + ] + } withName: 'OPENMS_MZTABEXPORTER_ID|OPENMS_MZTABEXPORTER_QUANT' { - publishDir = [ - path: {"${params.outdir}/intermediate_results/features"}, - mode: params.publish_dir_mode, - pattern: '*.mzTab' - ] + publishDir = [ + path: {"${params.outdir}"}, + mode: params.publish_dir_mode, + pattern: '*.mzTab' + ] + } + + withName: 'OPENMS_IDRIPPER' { + publishDir = [ + mode: params.publish_dir_mode, + pattern: '*.idXML', + enabled: false + ] + } + + withName: 'OPENMS_IDSCORESWITCHER' { + publishDir = [ + mode: params.publish_dir_mode, + pattern: '*.idXML', + enabled: false + ] + } + + withName: 'PYOPENMS_IDFILTER' { + publishDir = [ + mode: params.publish_dir_mode, + pattern: '*.idXML', + enabled: false + ] } withName: 'OPENMS_FEATUREFINDERIDENTIFICATION' { @@ -153,29 +220,37 @@ process { ] } - withName: 'OPENMS_TEXTEXPORTER_ID|OPENMS_TEXTEXPORTER_QUANTIFIED' { - publishDir = [ - path: {"${params.outdir}/"}, - mode: params.publish_dir_mode, - pattern: '*.tsv' - ] - } + withName: 'OPENMS_FEATURELINKERUNLABELEDKD' { + publishDir = [ + enabled: false + ] + } + + withName: 'OPENMS_TEXTEXPORTER_ID|OPENMS_TEXTEXPORTER_QUANT' { + publishDir = [ + path: {"${params.outdir}"}, + mode: params.publish_dir_mode, + pattern: '*.tsv' + ] + } withName: 'OPENMS_TEXTEXPORTER_COMET' { ext.prefix = {"${meta.sample}_${meta.condition}_${meta.id}"} - publishDir = [ - path: {"${params.outdir}/intermediate_results/comet"}, - mode: params.publish_dir_mode, - pattern: '*.tsv' - ] - } + publishDir = [ + path: {"${params.outdir}/intermediate_results/comet"}, + mode: params.publish_dir_mode, + pattern: '*.tsv', + enabled: false + ] + } withName: 'OPENMS_IDCONFLICTRESOLVER' { - publishDir = [ - path: {"${params.outdir}/intermediate_results/features"}, - mode: params.publish_dir_mode, - pattern: '*.consensusXML' - ] + publishDir = [ + path: {"${params.outdir}/intermediate_results/features"}, + mode: params.publish_dir_mode, + pattern: '*.consensusXML', + enabled: false + ] } } @@ -391,27 +466,20 @@ process { mode: params.publish_dir_mode, pattern: '*.tsv' ] - } } + } } process { if (params.use_deeplc) { withName: 'DEEPLC' { - publishDir = [ - path: {"${params.outdir}/DeepLC"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } - // DeepLC settings - use_deeplc = false - deeplc_calibration_mode = 'rt_bin' - deeplc_calibration_bins = 20 - deeplc_add_abs_rt_error = false - deeplc_add_sqr_rt_error = false - deeplc_add_log_rt_error = false + publishDir = [ + path: {"${params.outdir}/DeepLC"}, + mode: params.publish_dir_mode, + pattern: '*.idXML' + ] + } } } @@ -425,8 +493,5 @@ process { pattern: '*.idXML' ] } - // MS2PIP settings - use_ms2pip = false - ms2pip_model_name = 'Immuno-HCD' } } From 8e5ae210c39a48622d109d2b55bb59b204ef7cbc Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 15:44:23 +0000 Subject: [PATCH 073/126] Add scoreswitcher for quant and optional filefilter --- modules/local/openms_idscoreswitcher.nf | 38 +++++++++++++++++++++++++ nextflow.config | 1 + workflows/mhcquant.nf | 31 +++++++++++++++----- 3 files changed, 63 insertions(+), 7 deletions(-) create mode 100644 modules/local/openms_idscoreswitcher.nf diff --git a/modules/local/openms_idscoreswitcher.nf b/modules/local/openms_idscoreswitcher.nf new file mode 100644 index 00000000..1df324f0 --- /dev/null +++ b/modules/local/openms_idscoreswitcher.nf @@ -0,0 +1,38 @@ +process OPENMS_IDSCORESWITCHER { + tag "$meta.id" + label 'process_single' + + conda "bioconda::openms=3.0.0" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" + + input: + tuple val(meta), path(idxml), path(whitelist) + + output: + tuple val(meta), path("*.idXML"), path(whitelist), emit: switched_idxml + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}_switched" + def args = task.ext.args ?: '' + + """ + IDScoreSwitcher -in $idxml \\ + -out ${prefix}.idXML \\ + -threads $task.cpus \\ + -new_score 'COMET:xcorr' \\ + -new_score_orientation 'higher_better' \\ + -old_score 'q-value' \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/nextflow.config b/nextflow.config index 8b786622..c7d15d7a 100644 --- a/nextflow.config +++ b/nextflow.config @@ -67,6 +67,7 @@ params { variable_mods = 'Oxidation (M)' vcf_sheet = null annotate_ions = false + filter_mzml = false // DeepLC settings use_deeplc = false diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 02e0a1dd..df5b7605 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -81,6 +81,7 @@ include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../modules/local/openms_idmerger' include { OPENMS_IDRIPPER } from '../modules/local/openms_idripper' +include { OPENMS_IDSCORESWITCHER } from '../modules/local/openms_idscoreswitcher' include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' @@ -88,7 +89,6 @@ include { PYOPENMS_IDFILTER } from include { PYOPENMS_IONANNOTATOR } from '../modules/local/pyopenms_ionannotator' include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_ID } from '../modules/local/openms_textexporter' -include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_QUANTIFIED } from '../modules/local/openms_textexporter' include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTER_ID } from '../modules/local/openms_mztabexporter' @@ -205,10 +205,15 @@ workflow MHCQUANT { ch_mzml_file = ch_ms_files } - // Clean up mzML files - OPENMS_FILEFILTER(ch_mzml_file) - ch_versions = ch_versions.mix(OPENMS_FILEFILTER.out.versions.ifEmpty(null)) - ch_clean_mzml_file = OPENMS_FILEFILTER.out.cleaned_mzml + // Optionally clean up mzML files + if (params.filter_mzml){ + OPENMS_FILEFILTER(ch_mzml_file) + ch_versions = ch_versions.mix(OPENMS_FILEFILTER.out.versions.ifEmpty(null)) + ch_clean_mzml_file = OPENMS_FILEFILTER.out.cleaned_mzml + } else { + ch_clean_mzml_file = ch_mzml_file + } + // Run comet database search OPENMS_COMETADAPTER( @@ -300,8 +305,16 @@ workflow MHCQUANT { .map {merge_id, ripped, fdrfiltered, meta, indexed -> [meta, ripped, fdrfiltered] } .transpose() // [meta_run1, idxml_run1, pout_filtered] [meta_run2, idxml_run2, pout_filtered] ... - .set { ch_runs_to_be_filtered } - + .set { ch_ripped_pout } + ch_versions = ch_versions.mix(OPENMS_IDRIPPER.out.versions.ifEmpty(null)) + + // Switch to xcorr for filtering since q-values are set to 1 with peptide-level-fdr + if (params.fdr_level == 'peptide_level_fdrs'){ + ch_runs_to_be_filtered = OPENMS_IDSCORESWITCHER( ch_ripped_pout ).switched_idxml + ch_versions = ch_versions.mix(OPENMS_IDSCORESWITCHER.out.versions.ifEmpty(null)) + } else { + ch_runs_to_be_filtered = ch_ripped_pout + } // Filter runs based on fdr filtered coprocessed percolator output. // NOTE: This is an alternative filtering method that will be replaced by IDFilter with new release of OpenMS PYOPENMS_IDFILTER( ch_runs_to_be_filtered ).filtered @@ -315,6 +328,7 @@ workflow MHCQUANT { [merge_id, meta.sort(comparator), idxml.sort(comparator).file] } .set { ch_runs_to_be_aligned } + ch_versions = ch_versions.mix(PYOPENMS_IDFILTER.out.versions.ifEmpty(null)) MAP_ALIGNMENT( ch_runs_to_be_aligned, @@ -327,6 +341,7 @@ workflow MHCQUANT { .map { meta, aligned_idxml -> [[id:meta.sample + "_" + meta.condition], aligned_idxml] } .groupTuple()) + ch_versions = ch_versions.mix(OPENMS_IDMERGER_QUANT.out.versions.ifEmpty(null)) // Manipulate channels such that we end up with : [meta, mzml, run_idxml, merged_runs_idxml] MAP_ALIGNMENT.out.aligned_mzml @@ -352,6 +367,7 @@ workflow MHCQUANT { } else { // Prepare for check if file is empty OPENMS_TEXTEXPORTER_ID(OPENMS_IDFILTER_Q_VALUE.out.idxml) + ch_versions = ch_versions.mix(OPENMS_TEXTEXPORTER_ID.out.versions.ifEmpty(null)) // Return an error message when there is only a header present in the document OPENMS_TEXTEXPORTER_ID.out.tsv.map { meta, tsv -> if (tsv.size() < 130) { @@ -359,6 +375,7 @@ workflow MHCQUANT { } } OPENMS_MZTABEXPORTER_ID(filter_q_value) + ch_versions = ch_versions.mix(OPENMS_MZTABEXPORTER_ID.out.versions.ifEmpty(null)) } // From 35c19197a98cd06e2ac486321ddaa36244345a03 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 15:45:10 +0000 Subject: [PATCH 074/126] cosmetics --- modules/local/openms_cometadapter.nf | 2 +- modules/local/openms_mapaligneridentification.nf | 1 - subworkflows/local/process_feature.nf | 6 +++--- 3 files changed, 4 insertions(+), 5 deletions(-) diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index a1be6f58..d3f000d0 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -36,7 +36,7 @@ process OPENMS_COMETADAPTER { -out ${prefix}.idXML \\ -database $fasta \\ -threads $task.cpus \\ - -pin_out ${prefix}.tsv \\ + -pin_out ${prefix}_pin.tsv \\ $params_file \\ $args \\ $mods \\ diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index 6e84c1b1..f7b87530 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -24,7 +24,6 @@ process OPENMS_MAPALIGNERIDENTIFICATION { """ MapAlignerIdentification -in $idxmls \\ -trafo_out ${out_names} \\ - -debug 1000 \\ $args cat <<-END_VERSIONS > versions.yml diff --git a/subworkflows/local/process_feature.nf b/subworkflows/local/process_feature.nf index d717cf63..e9831ab9 100644 --- a/subworkflows/local/process_feature.nf +++ b/subworkflows/local/process_feature.nf @@ -6,7 +6,7 @@ include { OPENMS_IDMERGER } from include { OPENMS_FEATUREFINDERIDENTIFICATION } from '../../modules/local/openms_featurefinderidentification' include { OPENMS_FEATURELINKERUNLABELEDKD } from '../../modules/local/openms_featurelinkerunlabeledkd' include { OPENMS_IDCONFLICTRESOLVER } from '../../modules/local/openms_idconflictresolver' -include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_QUANTIFIED } from '../../modules/local/openms_textexporter' +include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_QUANT } from '../../modules/local/openms_textexporter' include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTER_QUANT } from '../../modules/local/openms_mztabexporter' workflow PROCESS_FEATURE { @@ -32,8 +32,8 @@ workflow PROCESS_FEATURE { OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) ch_versions = ch_versions.mix(OPENMS_IDCONFLICTRESOLVER.out.versions.first().ifEmpty(null)) // Export all information as text to csv - OPENMS_TEXTEXPORTER_QUANTIFIED(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) - ch_versions = ch_versions.mix(OPENMS_TEXTEXPORTER_QUANTIFIED.out.versions.first().ifEmpty(null)) + OPENMS_TEXTEXPORTER_QUANT(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) + ch_versions = ch_versions.mix(OPENMS_TEXTEXPORTER_QUANT.out.versions.first().ifEmpty(null)) // Export all information as mzTab OPENMS_MZTABEXPORTER_QUANT(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) ch_versions = ch_versions.mix(OPENMS_MZTABEXPORTER_QUANT.out.versions.first().ifEmpty(null)) From 2967a5b37365f69d75307bbf4bf48e37ecbef03f Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 18:45:42 +0000 Subject: [PATCH 075/126] Adjust publihsed files --- conf/modules.config | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/conf/modules.config b/conf/modules.config index f308b557..8bde9df7 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -104,7 +104,7 @@ process { ] } - withName: 'OPENMS_IDMERGER_QUANT' { + withName: 'OPENMS_IDMERGER*' { publishDir = [ enabled: false ] @@ -133,6 +133,12 @@ process { ] } + withName: 'OPENMS_PEPTIDEINDEXER' { + publishDir = [ + enabled: false + ] + } + withName: 'OPENMS_IDFILTER_Q_VALUE' { ext.prefix = {"${meta.id}_pout_filtered"} ext.args = [ From 8c9c92d81bc3c7094ee3508187936b0a46dcb086 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 18:46:20 +0000 Subject: [PATCH 076/126] filefilter optional in schema --- nextflow_schema.json | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 5f9c5f07..7c256a8a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -244,6 +244,17 @@ "default": "high_res", "fa_icon": "fas fa-wrench", "description": "Comets theoretical_fragment_ions parameter: theoretical fragment ion peak representation, high-res: sum of intensities plus flanking bins, ion trap (low-res) ms/ms: sum of intensities of central M bin only" + }, + "default_params_file_comet": { + "type": "string", + "fa_icon": "fas fa-file-code", + "description": "Default Comet params file. All parameters of this take precedence." + } + , + "filter_mzml": { + "type": "string", + "fa_icon": "fas fa-file-code", + "description": "Clean up mzml files and remove artificial charge 0 peptides." } } }, @@ -338,11 +349,6 @@ "type": "string", "fa_icon": "fas fa-train-track", "description": "MS2pip model name defined (https://github.com/compomics/ms2pip#specialized-prediction-models)" - }, - "default_params_file_comet": { - "type": "string", - "fa_icon": "fas fa-file-code", - "description": "Default Comet params file. All parameters of this take precedence." } } }, From c3e01cb755a1ab128dd56dec7efe46cca960ce81 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 19:23:13 +0000 Subject: [PATCH 077/126] updated docs --- CHANGELOG.md | 9 ++-- README.md | 50 +++++++++-------- docs/output.md | 142 +++++++++++++++++++++++++++++-------------------- docs/usage.md | 2 +- 4 files changed, 119 insertions(+), 84 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 18a6bc0f..d3c4dac9 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,26 +3,27 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v2.4.2dev - [date] +## v2.5.0 - nfcore/mhcquant "Angry Bird" - 2023/09/22 ### `Added` - Support for brukers tdf format by adding tdf2mzml converter [#263](https://github.com/nf-core/mhcquant/issues/263) - DeepLC retention time prediction - MS2PIP peak intensity prediction -- Added OpenMS FileFilter to clean mzml after parsing to remove artifacts like empty spectra or precursors with charge 0 +- Added OpenMS FileFilter to clean mzml after parsing to remove artifacts like empty spectra or precursors with charge 0 (optional) - Made file extension check case insensitive - Added option to provide a default comet parameters file - Optimize resource allocations - Template update 2.9. [#274](https://github.com/nf-core/mhcquant/pull/274) +- Improved quantification such that merged FDR-filtered runs can be quantified properly ### `Fixed` -- [#266](https://github.com/nf-core/mhcquant/pull/266) New OpenMS version 2.9.1 fixes duplicated ID bug [#250](https://github.com/nf-core/mhcquant/issues/250) +- [#266](https://github.com/nf-core/mhcquant/pull/266) New OpenMS version 3.0.0 fixes duplicated ID bug [#250](https://github.com/nf-core/mhcquant/issues/250) ### `Dependencies` -- [#266](https://github.com/nf-core/mhcquant/pull/266) Switched from OpenMS version 2.8.0 to newest version 2.9.1 [#265](https://github.com/nf-core/mhcquant/issues/265) +- [#266](https://github.com/nf-core/mhcquant/pull/266) Switched from OpenMS version 2.8.0 to newest version 3.0.0 [#265](https://github.com/nf-core/mhcquant/issues/265) - [#266](https://github.com/nf-core/mhcquant/pull/266) Bumped ThermoRawFileParser version from 1.4.0 to 1.4.2 ### `Deprecated` diff --git a/README.md b/README.md index 7b40e163..716a3835 100644 --- a/README.md +++ b/README.md @@ -82,15 +82,32 @@ nextflow run nf-core/mhcquant -profile test, Output files -- `*.tsv` : If `--skip_quantification` is not specified. +- `*.mzTab` +- `*.tsv` -
    -The CSV output file is a table containing all information extracted from a database search throughout the pipeline. See the [OpenMS](https://www.openms.de/) or PSI documentation for more information about [annotated scores and format](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/TOPP_TextExporter.html). +The mzTab output file follows the a [HUPO-PSI format](https://www.mcponline.org/article/S1535-9476(20)32821-8/fulltext) and combines all information of the sample-condition group extracted from a database search throughout the pipeline. A detailed explanation of the respective entries are elaborately explained [here](https://psidev.info/sites/default/files/2017-07/R2_The_ten_minute_guide_to_mzTab.pdf). MzTab files are compatible with the PRIDE Archive - proteomics data repository and can be uploaded as search files. -MAP contains information about the different mzML files that were provided initially +MzTab files contain many columns and annotate the most important information - here are a few outpointed: + +```bash +PEP sequence accession best_search_engine_score[1] retention_time charge mass_to_charge peptide_abundance_study_variable[1] +``` +Most important to know is that in this format we annotated the Comet XCorr of each peptide identification in the `best_search_engine_score[1]` column and peptide quantities in the `peptide_abundance_study_variable` columns. If `--skip_quantification` is specified the `best_search_engine_score[1]` holds the percolator q-value. + + + +The TSV output file is an alternative output of [OpenMS](https://www.openms.de/) comprising similar information to the mzTab output. A brief explanation of the structure is listed below. See documentation of the format or PSI documentation for more information about [annotated scores and format](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/TOPP_TextExporter.html). + + +MAP contains information about the different mzML files that were provided initially ```bash -#MAP id filename label size +#MAP id filename label size ``` RUN contains information about the search that was performed on each run @@ -57,44 +67,45 @@ PEPTIDE contains information about peptide hits that were identified and corresp ### Intermediate results -
    +
    + +This folder contains the intermediate results from various steps of the MHCquant pipeline (e.g. (un)filtered PSMs, aligned mzMLs, features) + Output files -- `intermediate_results/` - - `alignment` - - `*filtered.idXML` : If `--skip_quantification` is not specified, then this file is generated in the `OPENMS_IDFILTER_Q_VALUE` - - `{ID}_-_{filename}_filtered` : An outcome file of `OPENMS_IDFILTER_FOR_ALIGNMENT`, this file is only generated when `--skip_quantification` is not specified - - `comet` - - `{raw filename}.tsv` : The outcome of `CometAdapter` containing more detailed information about all of the hits that have been found (no filtering has been applied) - - `{Sample}_{Condition}_{ID}.tsv` : Single files that hold information about the peptides sequences that have been identified (no filtering has been applied) - - `features` - - `*.mztab` : mztab file generated by the OpenMS MzTabExporter command which is present in the `PROCESS_FEATURE` step - - `*.idXML` : Outcome of `PSMFEATUREEXTRACTOR`, containing the computations of extra features for each input PSM - - `*.featureXML` : These files file is generated by the OpenMS `FeatureFinderIdentification` command - - `ion_annotations` - - `{Sample}_{Condition}_all_peaks.tsv`: Contains metadata of all measured ions of peptides reported after `OPENMS_IDFILTER_Q_VALUE`. - - `{Sample}_{Condition}_matching_ions.tsv`: Contains ion annotations and additional metadata of peptides reported after `OPENMS_IDFILTER_Q_VALUE`. - - `percolator` - - `*all_ids_merged_psm_perc.idXML` : idXML files are generated with `OPENMS_PERCOLATORADAPTER` - - `refined_fdr` (Only if `--refine_fdr_on_predicted_subset` is specified) - - `*merged_psm_perc_filtered.mzTab` : This file export filtered percolator results (by q-value) as mztab - - `*_all_ids_merged.mzTab` : Exportas all of the psm results as mztab - - `*perc_subset.idXML` : This file is the outcome of a second OpenMS `PercolatorAdapter` run - - `*pred_filtered.idXML` : Contains filtered PSMs prediction results by shrinked search space (outcome mhcflurry). - - `{ID}_-_{filename}_filtered` : An outcome file of `OPENMS_IDFILTER_REFINED` -
    +- `intermediate_results/` -This folder contains the intermediate results from various steps of the MHCquant pipeline (e.g. (un)filtered PSMs, aligned mzMLs, features) + - `alignment`: Contains the `trafoXML` files of each run that document the retention time shift after alignment in quantification mode. -The output mzTab contains many columns annotating the most important information - here are a few outpointed: + - `comet`: Contains pin files generated by comet after database search + - `percolator` + - `{Sample}_{Condition}_psm.idXML`: File holding extra features that will be used by percolator. Created by [PSMFeatureExtractor](https://openms.de/doxygen/release/3.0.0/html/UTILS_PSMFeatureExtractor.html). + - `{Sample}_{Condition}_pout.idXML`: Unfiltered percolator output. + - `{Sample}_{Condition}_pout_filtered.idXML`: FDR-filtered percolator output. -```bash -PEP sequence accession best_search_engine_score[1] retention_time charge mass_to_charge peptide_abundance_study_variable[1] -``` + - `features`: Holds information of quantified features in `featureXML` files as a result of the [FeatureFinderIdentification](https://openms.de/doxygen/release/3.0.0/html/TOPP_FeatureFinderIdentification.html) in the quantification mode. + +- `ion_annotations` + + - `{Sample}_{Condition}_all_peaks.tsv`: Contains metadata of all measured ions of peptides reported after peptide identification. + + - `{Sample}_{Condition}_matching_ions.tsv`: Contains ion annotations and additional metadata of peptides reported after peptide identification. + +- `refined_fdr` (Only if `--refine_fdr_on_predicted_subset` is specified) + + - `*merged_psm_perc_filtered.mzTab` : This file export filtered percolator results (by q-value) as mzTab. + + - `*_all_ids_merged.mzTab` : Exportas all of the psm results as mztab. + + - `*perc_subset.idXML` : This file is the outcome of a second OpenMS `PercolatorAdapter` run. + + - `*pred_filtered.idXML` : Contains filtered PSMs prediction results by shrinked search space (outcome mhcflurry). + + - `{ID}_-_{filename}_filtered` : An outcome file of `OPENMS_IDFILTER_REFINED`. + +
    -Most important to know is that in this format we annotated the q-value of each peptide identification in the `best_search_engine_score[1]` column and peptide quantities in the peptide_abundance_study_variable` columns. -[mzTab](http://www.psidev.info/mztab) is a light-weight format to report mass spectrometry search results. It provides all important information about identified peptide hits and is compatible with the PRIDE Archive - proteomics data repository. ## VCF @@ -117,10 +128,13 @@ These CSV files list all of the theoretically possible neoepitope sequences from
    Output files -- `class_1_bindings/` - - `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified -- `class_2_bindings/` - - `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified +- `class_1_bindings/` + + - `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified + +- `class_2_bindings/` + + - `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified
    @@ -136,10 +150,15 @@ peptide sequence geneID
    Output files -- `class_1_bindings/` - - `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified -- `class_2_bindings/` - - `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified +- `class_1_bindings/` + +- `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified + +- `class_2_bindings/` + +- `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified + +
    @@ -157,10 +176,13 @@ Sequence Antigen ID Variants
    Output files -- `class_1_bindings/` - - `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated -- `class_2_bindings/` - - `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated +- `class_1_bindings/` + +- `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated + +- `class_2_bindings/` + +- `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated
    @@ -176,10 +198,13 @@ peptide allele prediction prediction_low prediction_high prediction_pe
    Output files -- `multiqc/` - - `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. - - `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. - - `multiqc_plots/`: directory containing static images from the report in various formats. +- `multiqc/` + +- `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. + +- `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. + +- `multiqc_plots/`: directory containing static images from the report in various formats.
    @@ -192,10 +217,11 @@ Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQ
    Output files -- `pipeline_info/` - - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.html`. - - Reports generated by the pipeline: `software_versions.yml`. - - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. +- `pipeline_info/` + + - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.html`. + - Reports generated by the pipeline: `software_versions.yml`. + - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`.
    diff --git a/docs/usage.md b/docs/usage.md index b1892f10..a43404d4 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -62,7 +62,7 @@ An [example samplesheet](../assets/samplesheet.tsv) has been provided with the p The typical command for running the pipeline is as follows: ```console -nextflow run nf-core/mhcquant --input 'samples.tsv' --outdir --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' -profile docker +nextflow run nf-core/mhcquant --input 'samples.tsv' --outdir --fasta 'SWISSPROT_2020.fasta' --use_deeplc --use_ms2pip -profile docker ``` This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. From c600bf4bcde1a53a213c43ea42ad9616a22d49b6 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 19:24:09 +0000 Subject: [PATCH 078/126] bump version --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index c7d15d7a..354d1e18 100644 --- a/nextflow.config +++ b/nextflow.config @@ -285,7 +285,7 @@ manifest { description = """Identify and quantify peptides from mass spectrometry raw data""" mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' - version = '2.4.2dev' + version = '2.5.0' doi = '10.1021/acs.jproteome.9b00313' } From 386788b50f71d8bf1405c27f9453eec0940ccdf6 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 19:28:06 +0000 Subject: [PATCH 079/126] bump openms conda version --- modules/local/openms_decoydatabase.nf | 2 +- modules/local/openms_falsediscoveryrate.nf | 2 +- modules/local/openms_featurefinderidentification.nf | 2 +- modules/local/openms_featurelinkerunlabeledkd.nf | 2 +- modules/local/openms_filefilter.nf | 2 +- modules/local/openms_idconflictresolver.nf | 2 +- modules/local/openms_idfilter.nf | 2 +- modules/local/openms_idmerger.nf | 2 +- modules/local/openms_idripper.nf | 2 +- modules/local/openms_mapaligneridentification.nf | 2 +- modules/local/openms_maprttransformer.nf | 2 +- modules/local/openms_mztabexporter.nf | 2 +- modules/local/openms_peakpickerhires.nf | 2 +- modules/local/openms_peptideindexer.nf | 2 +- modules/local/openms_percolatoradapter.nf | 2 +- modules/local/openms_psmfeatureextractor.nf | 2 +- modules/local/openms_textexporter.nf | 2 +- 17 files changed, 17 insertions(+), 17 deletions(-) diff --git a/modules/local/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf index 190a5e63..6994057f 100644 --- a/modules/local/openms_decoydatabase.nf +++ b/modules/local/openms_decoydatabase.nf @@ -2,7 +2,7 @@ process OPENMS_DECOYDATABASE { tag "$meta.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf index f92c4d78..048dda8b 100644 --- a/modules/local/openms_falsediscoveryrate.nf +++ b/modules/local/openms_falsediscoveryrate.nf @@ -2,7 +2,7 @@ process OPENMS_FALSEDISCOVERYRATE { tag "$meta.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index b6af1b0d..a87f0fce 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -2,7 +2,7 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { tag "$meta.id" label 'process_medium' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index 09bce02c..2765836a 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -2,7 +2,7 @@ process OPENMS_FEATURELINKERUNLABELEDKD { tag "$meta.id" label 'process_single' - conda "bioconda::openms-thirdparty=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" diff --git a/modules/local/openms_filefilter.nf b/modules/local/openms_filefilter.nf index 3ea4ad1f..e526e959 100644 --- a/modules/local/openms_filefilter.nf +++ b/modules/local/openms_filefilter.nf @@ -2,7 +2,7 @@ process OPENMS_FILEFILTER { tag "$meta.id" label 'process_low' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf index 1288675c..7a1f795f 100644 --- a/modules/local/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -2,7 +2,7 @@ process OPENMS_IDCONFLICTRESOLVER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index 1da796df..13b97acc 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -2,7 +2,7 @@ process OPENMS_IDFILTER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf index 331a234a..16107525 100644 --- a/modules/local/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -2,7 +2,7 @@ process OPENMS_IDMERGER { tag "$merge_id.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_idripper.nf b/modules/local/openms_idripper.nf index 6b581b8e..8ae647e7 100644 --- a/modules/local/openms_idripper.nf +++ b/modules/local/openms_idripper.nf @@ -2,7 +2,7 @@ process OPENMS_IDRIPPER { tag "$merge_id.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index f7b87530..77531908 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -2,7 +2,7 @@ process OPENMS_MAPALIGNERIDENTIFICATION { tag "$merge_id.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index df0aa357..2ffb64c3 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -2,7 +2,7 @@ process OPENMS_MAPRTTRANSFORMER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index a05afcc7..58d4a8f5 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -2,7 +2,7 @@ process OPENMS_MZTABEXPORTER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_peakpickerhires.nf b/modules/local/openms_peakpickerhires.nf index 41674ce5..e8ca0afa 100644 --- a/modules/local/openms_peakpickerhires.nf +++ b/modules/local/openms_peakpickerhires.nf @@ -2,7 +2,7 @@ process OPENMS_PEAKPICKERHIRES { tag "$meta.id" label 'process_medium' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index 8c65f4ad..48a21cd6 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -2,7 +2,7 @@ process OPENMS_PEPTIDEINDEXER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index 60c0feb8..b45e41cc 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -2,7 +2,7 @@ process OPENMS_PERCOLATORADAPTER { tag "$meta.id" label 'process_low' - conda "bioconda::openms-thirdparty=2.9.1" + conda "bioconda::openms-thirdparty=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index 279cf18b..c227a305 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -2,7 +2,7 @@ process OPENMS_PSMFEATUREEXTRACTOR { tag "$meta.id" label 'process_low' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'biocontainers/openms:3.0.0--h8964181_1' }" diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index 401d5ce1..284e1fa9 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -2,7 +2,7 @@ process OPENMS_TEXTEXPORTER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=2.9.1" + conda "bioconda::openms=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : 'quay.io/biocontainers/openms:3.0.0--h8964181_1' }" From c0d83a6ed750531561db85313ffec75bec1f6b58 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 19:35:43 +0000 Subject: [PATCH 080/126] linting --- README.md | 5 ++- assets/multiqc_config.yml | 4 +- bin/IDFilter.py | 12 +++++- docs/output.md | 89 ++++++++++++++++++--------------------- nextflow_schema.json | 5 +-- 5 files changed, 59 insertions(+), 56 deletions(-) diff --git a/README.md b/README.md index 716a3835..9af4b04a 100644 --- a/README.md +++ b/README.md @@ -83,6 +83,7 @@ nextflow run nf-core/mhcquant -profile test, - This report has been generated by the     nf-core/mhcquant + This report has been generated by the nf-core/mhcquant analysis pipeline. For information about how to interpret these results, please see the - documentation. + documentation. report_section_order: "nf-core-mhcquant-methods-description": order: -1000 diff --git a/bin/IDFilter.py b/bin/IDFilter.py index 4931ee0e..47d6db80 100755 --- a/bin/IDFilter.py +++ b/bin/IDFilter.py @@ -6,6 +6,7 @@ import os import argparse + def parse_args() -> argparse.Namespace: """ Parse command line arguments. @@ -15,7 +16,9 @@ def parse_args() -> argparse.Namespace: """ parser = argparse.ArgumentParser(description="Filter idXML by a given whitelist of peptides.") parser.add_argument("--input", required=True, type=str, help="Input idXML file.") - parser.add_argument("--whitelist", required=True, type=str, help="IdXML file, which peptide IDs are used as whitelist filter.") + parser.add_argument( + "--whitelist", required=True, type=str, help="IdXML file, which peptide IDs are used as whitelist filter." + ) parser.add_argument("--output", required=True, type=str, help="Filtered idXML file.") return parser.parse_args() @@ -49,7 +52,12 @@ def filter_run(protein_ids, peptide_ids, whitelist) -> tuple[list, list]: :type whitelist: list """ filter = IDFilter() - ids_to_keep = [peptide_id for peptide_id in peptide_ids for hit in peptide_id.getHits() if hit.getSequence().toString() in whitelist] + ids_to_keep = [ + peptide_id + for peptide_id in peptide_ids + for hit in peptide_id.getHits() + if hit.getSequence().toString() in whitelist + ] filter.keepPeptidesWithMatchingSequences(peptide_ids, ids_to_keep, ignore_mods=False) # We only want to have unique peptide sequences filter.keepBestPerPeptide(peptide_ids, ignore_mods=False, ignore_charges=False, nr_best_spectrum=1) diff --git a/docs/output.md b/docs/output.md index f08ef79e..cdb5a271 100644 --- a/docs/output.md +++ b/docs/output.md @@ -8,14 +8,12 @@ The directories listed below will be created in the results directory after the ## General - Output files - `*.mzTab` -- `*.tsv` - +- `*.tsv` -The mzTab output file follows the a [HUPO-PSI format](https://www.mcponline.org/article/S1535-9476(20)32821-8/fulltext) and combines all information of the sample-condition group extracted from a database search throughout the pipeline. A detailed explanation of the respective entries are elaborately explained [here](https://psidev.info/sites/default/files/2017-07/R2_The_ten_minute_guide_to_mzTab.pdf). MzTab files are compatible with the PRIDE Archive - proteomics data repository and can be uploaded as search files. +The mzTab output file follows the a [HUPO-PSI format]() and combines all information of the sample-condition group extracted from a database search throughout the pipeline. A detailed explanation of the respective entries are elaborately explained [here](https://psidev.info/sites/default/files/2017-07/R2_The_ten_minute_guide_to_mzTab.pdf). MzTab files are compatible with the PRIDE Archive - proteomics data repository and can be uploaded as search files. MzTab files contain many columns and annotate the most important information - here are a few outpointed: @@ -25,12 +23,10 @@ PEP sequence accession best_search_engine_score[1] retention_time charge m Most important to know is that in this format we annotated the Comet XCorr of each peptide identification in the `best_search_engine_score[1]` column and peptide quantities in the `peptide_abundance_study_variable` columns. If `--skip_quantification` is specified the `best_search_engine_score[1]` holds the percolator q-value. - - -The TSV output file is an alternative output of [OpenMS](https://www.openms.de/) comprising similar information to the mzTab output. A brief explanation of the structure is listed below. See documentation of the format or PSI documentation for more information about [annotated scores and format](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/TOPP_TextExporter.html). - +The TSV output file is an alternative output of [OpenMS](https://www.openms.de/) comprising similar information to the mzTab output. A brief explanation of the structure is listed below. See documentation of the format or PSI documentation for more information about [annotated scores and format](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/TOPP_TextExporter.html). MAP contains information about the different mzML files that were provided initially + ```bash #MAP id filename label size ``` @@ -73,40 +69,39 @@ This folder contains the intermediate results from various steps of the MHCquant Output files +- `intermediate_results/` -- `intermediate_results/` + - `alignment`: Contains the `trafoXML` files of each run that document the retention time shift after alignment in quantification mode. - - `alignment`: Contains the `trafoXML` files of each run that document the retention time shift after alignment in quantification mode. + - `comet`: Contains pin files generated by comet after database search + - `percolator` - - `comet`: Contains pin files generated by comet after database search - - `percolator` - - `{Sample}_{Condition}_psm.idXML`: File holding extra features that will be used by percolator. Created by [PSMFeatureExtractor](https://openms.de/doxygen/release/3.0.0/html/UTILS_PSMFeatureExtractor.html). - - `{Sample}_{Condition}_pout.idXML`: Unfiltered percolator output. - - `{Sample}_{Condition}_pout_filtered.idXML`: FDR-filtered percolator output. + - `{Sample}_{Condition}_psm.idXML`: File holding extra features that will be used by percolator. Created by [PSMFeatureExtractor](https://openms.de/doxygen/release/3.0.0/html/UTILS_PSMFeatureExtractor.html). + - `{Sample}_{Condition}_pout.idXML`: Unfiltered percolator output. + - `{Sample}_{Condition}_pout_filtered.idXML`: FDR-filtered percolator output. - - `features`: Holds information of quantified features in `featureXML` files as a result of the [FeatureFinderIdentification](https://openms.de/doxygen/release/3.0.0/html/TOPP_FeatureFinderIdentification.html) in the quantification mode. + - `features`: Holds information of quantified features in `featureXML` files as a result of the [FeatureFinderIdentification](https://openms.de/doxygen/release/3.0.0/html/TOPP_FeatureFinderIdentification.html) in the quantification mode. -- `ion_annotations` +- `ion_annotations` - - `{Sample}_{Condition}_all_peaks.tsv`: Contains metadata of all measured ions of peptides reported after peptide identification. + - `{Sample}_{Condition}_all_peaks.tsv`: Contains metadata of all measured ions of peptides reported after peptide identification. - - `{Sample}_{Condition}_matching_ions.tsv`: Contains ion annotations and additional metadata of peptides reported after peptide identification. + - `{Sample}_{Condition}_matching_ions.tsv`: Contains ion annotations and additional metadata of peptides reported after peptide identification. -- `refined_fdr` (Only if `--refine_fdr_on_predicted_subset` is specified) +- `refined_fdr` (Only if `--refine_fdr_on_predicted_subset` is specified) - - `*merged_psm_perc_filtered.mzTab` : This file export filtered percolator results (by q-value) as mzTab. + - `*merged_psm_perc_filtered.mzTab` : This file export filtered percolator results (by q-value) as mzTab. - - `*_all_ids_merged.mzTab` : Exportas all of the psm results as mztab. + - `*_all_ids_merged.mzTab` : Exportas all of the psm results as mztab. - - `*perc_subset.idXML` : This file is the outcome of a second OpenMS `PercolatorAdapter` run. + - `*perc_subset.idXML` : This file is the outcome of a second OpenMS `PercolatorAdapter` run. - - `*pred_filtered.idXML` : Contains filtered PSMs prediction results by shrinked search space (outcome mhcflurry). + - `*pred_filtered.idXML` : Contains filtered PSMs prediction results by shrinked search space (outcome mhcflurry). - - `{ID}_-_{filename}_filtered` : An outcome file of `OPENMS_IDFILTER_REFINED`. + - `{ID}_-_{filename}_filtered` : An outcome file of `OPENMS_IDFILTER_REFINED`. - ## VCF ### Reference fasta @@ -128,13 +123,13 @@ These CSV files list all of the theoretically possible neoepitope sequences from
    Output files -- `class_1_bindings/` +- `class_1_bindings/` - - `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified + - `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified -- `class_2_bindings/` +- `class_2_bindings/` - - `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified + - `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified
    @@ -150,15 +145,13 @@ peptide sequence geneID
    Output files -- `class_1_bindings/` - -- `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified - -- `class_2_bindings/` +- `class_1_bindings/` -- `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified +- `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified +- `class_2_bindings/` +- `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified
    @@ -176,13 +169,13 @@ Sequence Antigen ID Variants
    Output files -- `class_1_bindings/` +- `class_1_bindings/` -- `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated +- `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated -- `class_2_bindings/` +- `class_2_bindings/` -- `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated +- `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated
    @@ -198,13 +191,13 @@ peptide allele prediction prediction_low prediction_high prediction_pe
    Output files -- `multiqc/` +- `multiqc/` -- `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. +- `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. -- `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. +- `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. -- `multiqc_plots/`: directory containing static images from the report in various formats. +- `multiqc_plots/`: directory containing static images from the report in various formats.
    @@ -217,11 +210,11 @@ Results generated by MultiQC collate pipeline QC from supported tools e.g. FastQ
    Output files -- `pipeline_info/` +- `pipeline_info/` - - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.html`. - - Reports generated by the pipeline: `software_versions.yml`. - - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`. + - Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.html`. + - Reports generated by the pipeline: `software_versions.yml`. + - Reformatted samplesheet files used as input to the pipeline: `samplesheet.valid.csv`.
    diff --git a/nextflow_schema.json b/nextflow_schema.json index 7c256a8a..4a98090d 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -249,10 +249,9 @@ "type": "string", "fa_icon": "fas fa-file-code", "description": "Default Comet params file. All parameters of this take precedence." - } - , + }, "filter_mzml": { - "type": "string", + "type": "boolean", "fa_icon": "fas fa-file-code", "description": "Clean up mzml files and remove artificial charge 0 peptides." } From 4ceb0457ad2c3cd5c6e91fc3456888a8256ebfdf Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 19:47:20 +0000 Subject: [PATCH 081/126] update changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d3c4dac9..7a024faf 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -27,7 +27,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#266](https://github.com/nf-core/mhcquant/pull/266) Bumped ThermoRawFileParser version from 1.4.0 to 1.4.2 ### `Deprecated` - +- OpenMS RT prediction ## v2.4.1 nfcore/mhcquant "Young Shark" (patch) - 2023/04/04 ### `Added` From e48f5254b07312e4289d8f6d07fd3be4adb744ee Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 20:39:59 +0000 Subject: [PATCH 082/126] remove fastqc --- modules/nf-core/fastqc/main.nf | 59 --------------------------------- modules/nf-core/fastqc/meta.yml | 52 ----------------------------- 2 files changed, 111 deletions(-) delete mode 100644 modules/nf-core/fastqc/main.nf delete mode 100644 modules/nf-core/fastqc/meta.yml diff --git a/modules/nf-core/fastqc/main.nf b/modules/nf-core/fastqc/main.nf deleted file mode 100644 index 05730368..00000000 --- a/modules/nf-core/fastqc/main.nf +++ /dev/null @@ -1,59 +0,0 @@ -process FASTQC { - tag "$meta.id" - label 'process_medium' - - conda (params.enable_conda ? "bioconda::fastqc=0.11.9" : null) - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/fastqc:0.11.9--0' : - 'quay.io/biocontainers/fastqc:0.11.9--0' }" - - input: - tuple val(meta), path(reads) - - output: - tuple val(meta), path("*.html"), emit: html - tuple val(meta), path("*.zip") , emit: zip - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def args = task.ext.args ?: '' - // Add soft-links to original FastQs for consistent naming in pipeline - def prefix = task.ext.prefix ?: "${meta.id}" - if (meta.single_end) { - """ - [ ! -f ${prefix}.fastq.gz ] && ln -s $reads ${prefix}.fastq.gz - fastqc $args --threads $task.cpus ${prefix}.fastq.gz - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) - END_VERSIONS - """ - } else { - """ - [ ! -f ${prefix}_1.fastq.gz ] && ln -s ${reads[0]} ${prefix}_1.fastq.gz - [ ! -f ${prefix}_2.fastq.gz ] && ln -s ${reads[1]} ${prefix}_2.fastq.gz - fastqc $args --threads $task.cpus ${prefix}_1.fastq.gz ${prefix}_2.fastq.gz - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) - END_VERSIONS - """ - } - - stub: - def prefix = task.ext.prefix ?: "${meta.id}" - """ - touch ${prefix}.html - touch ${prefix}.zip - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) - END_VERSIONS - """ -} diff --git a/modules/nf-core/fastqc/meta.yml b/modules/nf-core/fastqc/meta.yml deleted file mode 100644 index 4da5bb5a..00000000 --- a/modules/nf-core/fastqc/meta.yml +++ /dev/null @@ -1,52 +0,0 @@ -name: fastqc -description: Run FastQC on sequenced reads -keywords: - - quality control - - qc - - adapters - - fastq -tools: - - fastqc: - description: | - FastQC gives general quality metrics about your reads. - It provides information about the quality score distribution - across your reads, the per base sequence content (%A/C/G/T). - You get information about adapter contamination and other - overrepresented sequences. - homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ - documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ - licence: ["GPL-2.0-only"] -input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - reads: - type: file - description: | - List of input FastQ files of size 1 and 2 for single-end and paired-end data, - respectively. -output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - html: - type: file - description: FastQC report - pattern: "*_{fastqc.html}" - - zip: - type: file - description: FastQC report archive - pattern: "*_{fastqc.zip}" - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" -authors: - - "@drpatelh" - - "@grst" - - "@ewels" - - "@FelixKrueger" From 0b43c850f7fa71dd2cc61709b54b1ebed85f400c Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 21:20:04 +0000 Subject: [PATCH 083/126] fix typo --- conf/modules.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/modules.config b/conf/modules.config index 2cec9c0b..fd9a2fa1 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -162,7 +162,7 @@ process { "-enzyme no_enzyme", "-subset_max_train ${params.subset_max_train}", "-doc ${params.description_correct_features} ", - "-post_processing_tdc",git + "-post_processing_tdc", (params.fdr_level != 'psm_level_fdrs') ? "-" + params.fdr_level : "" ].join(' ').trim() publishDir = [ From 2e81e78588e2f9022ff9e676774b34ca76ddce4d Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 22:01:58 +0000 Subject: [PATCH 084/126] update citations --- README.md | 8 ++++++++ assets/multiqc_config.yml | 6 +++++- 2 files changed, 13 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 9af4b04a..d617d927 100644 --- a/README.md +++ b/README.md @@ -220,6 +220,14 @@ In addition, references of tools and data used in this pipeline are as follows: > > Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: [10.1038/nmeth1113](https://www.nature.com/articles/nmeth1113). Epub 2007 Oct 21. > +> **Retention time prediction** +> +> Bouwmeester R. et al, _Nature Methods_ 2021 Oct;18(11):1363-1369. doi: [10.1038/s41592-021-01301-5](https://www.nature.com/articles/s41592-021-01301-5) +> +> **MS2 Peak intensity prediction** +> +> Gabriels R. et al, _Nucleic Acids Research_ 2019 Jul;47(W1):W295-9. doi: [10.1038/s41592-021-01301-5](https://academic.oup.com/nar/article/47/W1/W295/5480903) +> > **Identification based RT Alignment** > > Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: [10.1021/pr300992u](https://pubs.acs.org/doi/10.1021/pr300992u). Epub 2013 Feb 22. diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 96bd282b..47248c93 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,5 +1,9 @@ +custom_logo: "nf-core-mhcquant_logo_light.png" +custom_logo_url: https://github.com/nf-core/mhcquant/ +custom_logo_title: "nf-core/mhcquant" + report_comment: > - This report has been generated by the nf-core/mhcquant + This report has been generated by the nf-core/mhcquant analysis pipeline. For information about how to interpret these results, please see the documentation. report_section_order: From 565d0fd1c09569df14046634ad60de282ced2539 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 22:11:29 +0000 Subject: [PATCH 085/126] fix lint --- CHANGELOG.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 7a024faf..51767cea 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -27,7 +27,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - [#266](https://github.com/nf-core/mhcquant/pull/266) Bumped ThermoRawFileParser version from 1.4.0 to 1.4.2 ### `Deprecated` + - OpenMS RT prediction + ## v2.4.1 nfcore/mhcquant "Young Shark" (patch) - 2023/04/04 ### `Added` From 61b58e859c34ff1cccce8c8aba7b53ef7dd4351c Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 22:30:30 +0000 Subject: [PATCH 086/126] fix typo --- assets/multiqc_config.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 47248c93..37e5d079 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,9 +1,9 @@ custom_logo: "nf-core-mhcquant_logo_light.png" -custom_logo_url: https://github.com/nf-core/mhcquant/ +custom_logo_url: https://github.com/nf-core/mhcquant custom_logo_title: "nf-core/mhcquant" report_comment: > - This report has been generated by the nf-core/mhcquant + This report has been generated by the nf-core/mhcquant analysis pipeline. For information about how to interpret these results, please see the documentation. report_section_order: From 72ca114cf39081f3b05a08bcd60e252eae0cb381 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 20 Sep 2023 22:35:09 +0000 Subject: [PATCH 087/126] fix citation --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index d617d927..d3e2f0ff 100644 --- a/README.md +++ b/README.md @@ -226,7 +226,7 @@ In addition, references of tools and data used in this pipeline are as follows: > > **MS2 Peak intensity prediction** > -> Gabriels R. et al, _Nucleic Acids Research_ 2019 Jul;47(W1):W295-9. doi: [10.1038/s41592-021-01301-5](https://academic.oup.com/nar/article/47/W1/W295/5480903) +> Gabriels R. et al, _Nucleic Acids Research_ 2019 Jul;47(W1):W295-9. doi: [10.1093/nar/gkz299](https://academic.oup.com/nar/article/47/W1/W295/5480903) > > **Identification based RT Alignment** > From 3eecfbf78edd31250433caadd2116b8cb9feb7f1 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 21 Sep 2023 20:04:08 +0000 Subject: [PATCH 088/126] fix wrong channel elements in ionannotator and cleanup --- .github/workflows/ci.yml | 2 +- conf/modules.config | 28 +++++++++++++------------- modules/local/openms_textexporter.nf | 4 ++-- modules/local/pyopenms_ionannotator.nf | 10 ++++----- workflows/mhcquant.nf | 18 +++++++---------- 5 files changed, 29 insertions(+), 33 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 60cf20db..353d079c 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -60,4 +60,4 @@ jobs: - name: Run pipeline with additional params run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --spectrum_batch_size 2000 --use_deeplc --use_ms2pip --annotate_ions --outdir ./results + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --spectrum_batch_size 2000 --use_deeplc --use_ms2pip --ms2pip_model_name 'CID' --annotate_ions --outdir ./results diff --git a/conf/modules.config b/conf/modules.config index fd9a2fa1..ae25ff30 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -180,7 +180,16 @@ process { ] } - withName: 'OPENMS_MZTABEXPORTER_ID|OPENMS_MZTABEXPORTER_QUANT' { + withName: 'OPENMS_MZTABEXPORTER_ID' { + ext.prefix = {"${meta.id}"} + publishDir = [ + path: {"${params.outdir}"}, + mode: params.publish_dir_mode, + pattern: '*.mzTab' + ] + } + + withName: 'OPENMS_MZTABEXPORTER_QUANT' { publishDir = [ path: {"${params.outdir}"}, mode: params.publish_dir_mode, @@ -241,16 +250,6 @@ process { ] } - withName: 'OPENMS_TEXTEXPORTER_COMET' { - ext.prefix = {"${meta.sample}_${meta.condition}_${meta.id}"} - publishDir = [ - path: {"${params.outdir}/intermediate_results/comet"}, - mode: params.publish_dir_mode, - pattern: '*.tsv', - enabled: false - ] - } - withName: 'OPENMS_IDCONFLICTRESOLVER' { publishDir = [ path: {"${params.outdir}/intermediate_results/features"}, @@ -462,7 +461,6 @@ process { if (params.annotate_ions) { withName: 'PYOPENMS_IONANNOTATOR' { - ext.prefix = {"${meta.sample}"} ext.args = [ "--precursor_charge ${params.prec_charge}", "--fragment_mass_tolerance ${params.fragment_mass_tolerance}", @@ -484,7 +482,8 @@ process { publishDir = [ path: {"${params.outdir}/DeepLC"}, mode: params.publish_dir_mode, - pattern: '*.idXML' + pattern: '*.idXML', + enabled: false ] } } @@ -497,7 +496,8 @@ process { publishDir = [ path: {"${params.outdir}/MS2PIP"}, mode: params.publish_dir_mode, - pattern: '*.idXML' + pattern: '*.idXML', + enabled: false ] } } diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index 284e1fa9..fc16d59e 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -8,7 +8,7 @@ process OPENMS_TEXTEXPORTER { 'quay.io/biocontainers/openms:3.0.0--h8964181_1' }" input: - tuple val(meta), path(consensus_resolved) + tuple val(meta), path(file) output: tuple val(meta), path("*.tsv"), emit: tsv @@ -22,7 +22,7 @@ process OPENMS_TEXTEXPORTER { def args = task.ext.args ?: '' """ - TextExporter -in $consensus_resolved \\ + TextExporter -in $file \\ -out ${prefix}.tsv \\ -threads $task.cpus \\ -id:add_hit_metavalues 0 \\ diff --git a/modules/local/pyopenms_ionannotator.nf b/modules/local/pyopenms_ionannotator.nf index 8fdb9f83..caf8a6c1 100644 --- a/modules/local/pyopenms_ionannotator.nf +++ b/modules/local/pyopenms_ionannotator.nf @@ -1,5 +1,5 @@ process PYOPENMS_IONANNOTATOR { - tag "$sample" + tag "$meta.id" label 'process_high' conda "bioconda::pyopenms=2.8.0" @@ -8,17 +8,17 @@ process PYOPENMS_IONANNOTATOR { 'biocontainers/pyopenms:2.8.0--py310h3dc0cdb_1' }" input: - tuple val(sample), path(mzml), path(fdr_filtered_idxml) + tuple val(meta), path(mzml), path(fdr_filtered_idxml) output: - tuple val(sample), path("*.tsv"), path("*.tsv"), emit: tsv + tuple val(meta), path("*.tsv") , emit: tsv path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${mzml.baseName}" + def prefix = task.ext.prefix ?: "${meta.id}" def args = task.ext.args ?: '' def xions = params.use_x_ions ? "-use_x_ions" : "" @@ -30,7 +30,7 @@ process PYOPENMS_IONANNOTATOR { get_ion_annotations.py \\ --input $mzml \\ -idxml $fdr_filtered_idxml \\ - --prefix $sample \\ + --prefix $meta.id \\ $args \\ $xions \\ $zions \\ diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index df5b7605..177fff3b 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -88,8 +88,8 @@ include { OPENMS_PERCOLATORADAPTER } from include { PYOPENMS_IDFILTER } from '../modules/local/pyopenms_idfilter' include { PYOPENMS_IONANNOTATOR } from '../modules/local/pyopenms_ionannotator' -include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_ID } from '../modules/local/openms_textexporter' -include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTER_ID } from '../modules/local/openms_mztabexporter' +include { OPENMS_TEXTEXPORTER as OPENMS_TEXTEXPORTER_ID } from '../modules/local/openms_textexporter' +include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTER_ID } from '../modules/local/openms_mztabexporter' // @@ -237,9 +237,6 @@ workflow MHCQUANT { ch_comet_out_idxml_proceeding = ch_comet_out_idxml } - // Write this information to an tsv file - OPENMS_TEXTEXPORTER_COMET(ch_comet_out_idxml_proceeding) - ch_versions = ch_versions.mix(OPENMS_COMETADAPTER.out.versions.ifEmpty(null)) // Index decoy and target hits OPENMS_PEPTIDEINDEXER(ch_comet_out_idxml_proceeding.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) @@ -366,7 +363,7 @@ workflow MHCQUANT { } else { // Prepare for check if file is empty - OPENMS_TEXTEXPORTER_ID(OPENMS_IDFILTER_Q_VALUE.out.idxml) + OPENMS_TEXTEXPORTER_ID(filter_q_value) ch_versions = ch_versions.mix(OPENMS_TEXTEXPORTER_ID.out.versions.ifEmpty(null)) // Return an error message when there is only a header present in the document OPENMS_TEXTEXPORTER_ID.out.tsv.map { @@ -409,14 +406,13 @@ workflow MHCQUANT { } if (params.annotate_ions) { - // Alter the annotation of the filtered q value - ch_filtered_idxml = filter_q_value.map { ident, meta, idxml -> [meta.id, idxml] } // Join the ch_filtered_idxml and the ch_mzml_file - ch_raw_spectra_data = ch_clean_mzml_file.map {meta, mzml -> [meta.sample + '_' + meta.condition, mzml] } + ch_clean_mzml_file.map {meta, mzml -> [[id:meta.sample + '_' + meta.condition], mzml] } .groupTuple() - .join(ch_filtered_idxml) + .join(filter_q_value) + .set{ ch_ion_annotator_input } // Annotate spectra with ion fragmentation information - PYOPENMS_IONANNOTATOR(ch_raw_spectra_data) + PYOPENMS_IONANNOTATOR( ch_ion_annotator_input ) ch_versions = ch_versions.mix(PYOPENMS_IONANNOTATOR.out.versions.ifEmpty(null)) } From 7bcd97378c1d2b3c2013ccb7d24829ac43717b61 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 21 Sep 2023 20:40:12 +0000 Subject: [PATCH 089/126] fix ionannotator input for mzml files --- workflows/mhcquant.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 177fff3b..22739ddf 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -185,7 +185,7 @@ workflow MHCQUANT { ch_decoy_db = ch_fasta_file } - ch_ms_files = (branched_ms_files.mzml) + ch_ms_files = branched_ms_files.mzml.map{ meta, mzml -> [meta, mzml[0]]} // Raw file conversion THERMORAWFILEPARSER(branched_ms_files.raw) ch_versions = ch_versions.mix(THERMORAWFILEPARSER.out.versions.ifEmpty(null)) From 195694dd532e79529e690c38a20fb46abc35edbe Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Mon, 25 Sep 2023 15:16:26 +0000 Subject: [PATCH 090/126] Template update for nf-core/tools version 2.10 --- .devcontainer/devcontainer.json | 1 + .github/CONTRIBUTING.md | 4 +- .github/workflows/linting.yml | 2 +- .github/workflows/release-announcments.yml | 68 +++++++++ CITATIONS.md | 2 +- CODE_OF_CONDUCT.md | 133 ++++++++++++++---- LICENSE | 2 +- README.md | 23 +-- assets/multiqc_config.yml | 4 +- conf/modules.config | 9 ++ docs/output.md | 5 +- docs/usage.md | 16 ++- lib/NfcoreTemplate.groovy | 16 +++ lib/WorkflowMhcquant.groovy | 2 +- main.nf | 3 + modules.json | 6 +- .../custom/dumpsoftwareversions/main.nf | 2 +- modules/nf-core/fastqc/main.nf | 8 +- modules/nf-core/multiqc/main.nf | 2 +- nextflow.config | 9 +- nextflow_schema.json | 15 -- workflows/mhcquant.nf | 1 + 22 files changed, 254 insertions(+), 79 deletions(-) create mode 100644 .github/workflows/release-announcments.yml diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index ea27a584..4ecfbfe3 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -2,6 +2,7 @@ "name": "nfcore", "image": "nfcore/gitpod:latest", "remoteUser": "gitpod", + "runArgs": ["--privileged"], // Configure tool-specific properties. "customizations": { diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 85b8f2be..3b7c77be 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -9,7 +9,9 @@ Please use the pre-filled template to save time. However, don't be put off by this template - other more general issues and suggestions are welcome! Contributions to the code are even more welcome ;) -> If you need help using or modifying nf-core/mhcquant then the best place to ask is on the nf-core Slack [#mhcquant](https://nfcore.slack.com/channels/mhcquant) channel ([join our Slack here](https://nf-co.re/join/slack)). +:::info +If you need help using or modifying nf-core/mhcquant then the best place to ask is on the nf-core Slack [#mhcquant](https://nfcore.slack.com/channels/mhcquant) channel ([join our Slack here](https://nf-co.re/join/slack)). +::: ## Contribution workflow diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 888cb4bc..b8bdd214 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -78,7 +78,7 @@ jobs: - uses: actions/setup-python@v4 with: - python-version: "3.8" + python-version: "3.11" architecture: "x64" - name: Install dependencies diff --git a/.github/workflows/release-announcments.yml b/.github/workflows/release-announcments.yml new file mode 100644 index 00000000..6ad33927 --- /dev/null +++ b/.github/workflows/release-announcments.yml @@ -0,0 +1,68 @@ +name: release-announcements +# Automatic release toot and tweet anouncements +on: + release: + types: [published] + workflow_dispatch: + +jobs: + toot: + runs-on: ubuntu-latest + steps: + - uses: rzr/fediverse-action@master + with: + access-token: ${{ secrets.MASTODON_ACCESS_TOKEN }} + host: "mstdn.science" # custom host if not "mastodon.social" (default) + # GitHub event payload + # https://docs.github.com/en/developers/webhooks-and-events/webhooks/webhook-events-and-payloads#release + message: | + Pipeline release! ${{ github.repository }} v${{ github.event.release.tag_name }} - ${{ github.event.release.name }}! + + Please see the changelog: ${{ github.event.release.html_url }} + + send-tweet: + runs-on: ubuntu-latest + + steps: + - uses: actions/setup-python@v4 + with: + python-version: "3.10" + - name: Install dependencies + run: pip install tweepy==4.14.0 + - name: Send tweet + shell: python + run: | + import os + import tweepy + + client = tweepy.Client( + access_token=os.getenv("TWITTER_ACCESS_TOKEN"), + access_token_secret=os.getenv("TWITTER_ACCESS_TOKEN_SECRET"), + consumer_key=os.getenv("TWITTER_CONSUMER_KEY"), + consumer_secret=os.getenv("TWITTER_CONSUMER_SECRET"), + ) + tweet = os.getenv("TWEET") + client.create_tweet(text=tweet) + env: + TWEET: | + Pipeline release! ${{ github.repository }} v${{ github.event.release.tag_name }} - ${{ github.event.release.name }}! + + Please see the changelog: ${{ github.event.release.html_url }} + TWITTER_CONSUMER_KEY: ${{ secrets.TWITTER_CONSUMER_KEY }} + TWITTER_CONSUMER_SECRET: ${{ secrets.TWITTER_CONSUMER_SECRET }} + TWITTER_ACCESS_TOKEN: ${{ secrets.TWITTER_ACCESS_TOKEN }} + TWITTER_ACCESS_TOKEN_SECRET: ${{ secrets.TWITTER_ACCESS_TOKEN_SECRET }} + + bsky-post: + runs-on: ubuntu-latest + steps: + - uses: zentered/bluesky-post-action@v0.0.2 + with: + post: | + Pipeline release! ${{ github.repository }} v${{ github.event.release.tag_name }} - ${{ github.event.release.name }}! + + Please see the changelog: ${{ github.event.release.html_url }} + env: + BSKY_IDENTIFIER: ${{ secrets.BSKY_IDENTIFIER }} + BSKY_PASSWORD: ${{ secrets.BSKY_PASSWORD }} + # diff --git a/CITATIONS.md b/CITATIONS.md index 294b745d..aae66363 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -12,7 +12,7 @@ - [FastQC](https://www.bioinformatics.babraham.ac.uk/projects/fastqc/) - > Andrews, S. (2010). FastQC: A Quality Control Tool for High Throughput Sequence Data [Online]. Available online https://www.bioinformatics.babraham.ac.uk/projects/fastqc/. + > Andrews, S. (2010). FastQC: A Quality Control Tool for High Throughput Sequence Data [Online]. - [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md index f4fd052f..c089ec78 100644 --- a/CODE_OF_CONDUCT.md +++ b/CODE_OF_CONDUCT.md @@ -1,18 +1,20 @@ -# Code of Conduct at nf-core (v1.0) +# Code of Conduct at nf-core (v1.4) ## Our Pledge -In the interest of fostering an open, collaborative, and welcoming environment, we as contributors and maintainers of nf-core, pledge to making participation in our projects and community a harassment-free experience for everyone, regardless of: +In the interest of fostering an open, collaborative, and welcoming environment, we as contributors and maintainers of nf-core pledge to making participation in our projects and community a harassment-free experience for everyone, regardless of: - Age +- Ability - Body size +- Caste - Familial status - Gender identity and expression - Geographical location - Level of experience - Nationality and national origins - Native language -- Physical and neurological ability +- Neurodiversity - Race or ethnicity - Religion - Sexual identity and orientation @@ -22,80 +24,133 @@ Please note that the list above is alphabetised and is therefore not ranked in a ## Preamble -> Note: This Code of Conduct (CoC) has been drafted by the nf-core Safety Officer and been edited after input from members of the nf-core team and others. "We", in this document, refers to the Safety Officer and members of the nf-core core team, both of whom are deemed to be members of the nf-core community and are therefore required to abide by this Code of Conduct. This document will amended periodically to keep it up-to-date, and in case of any dispute, the most current version will apply. +:::note +This Code of Conduct (CoC) has been drafted by Renuka Kudva, Cris Tuñí, and Michael Heuer, with input from the nf-core Core Team and Susanna Marquez from the nf-core community. "We", in this document, refers to the Safety Officers and members of the nf-core Core Team, both of whom are deemed to be members of the nf-core community and are therefore required to abide by this Code of Conduct. This document will be amended periodically to keep it up-to-date. In case of any dispute, the most current version will apply. +::: -An up-to-date list of members of the nf-core core team can be found [here](https://nf-co.re/about). Our current safety officer is Renuka Kudva. +An up-to-date list of members of the nf-core core team can be found [here](https://nf-co.re/about). + +Our Safety Officers are Saba Nafees, Cris Tuñí, and Michael Heuer. nf-core is a young and growing community that welcomes contributions from anyone with a shared vision for [Open Science Policies](https://www.fosteropenscience.eu/taxonomy/term/8). Open science policies encompass inclusive behaviours and we strive to build and maintain a safe and inclusive environment for all individuals. -We have therefore adopted this code of conduct (CoC), which we require all members of our community and attendees in nf-core events to adhere to in all our workspaces at all times. Workspaces include but are not limited to Slack, meetings on Zoom, Jitsi, YouTube live etc. +We have therefore adopted this CoC, which we require all members of our community and attendees of nf-core events to adhere to in all our workspaces at all times. Workspaces include, but are not limited to, Slack, meetings on Zoom, gather.town, YouTube live etc. -Our CoC will be strictly enforced and the nf-core team reserve the right to exclude participants who do not comply with our guidelines from our workspaces and future nf-core activities. +Our CoC will be strictly enforced and the nf-core team reserves the right to exclude participants who do not comply with our guidelines from our workspaces and future nf-core activities. -We ask all members of our community to help maintain a supportive and productive workspace and to avoid behaviours that can make individuals feel unsafe or unwelcome. Please help us maintain and uphold this CoC. +We ask all members of our community to help maintain supportive and productive workspaces and to avoid behaviours that can make individuals feel unsafe or unwelcome. Please help us maintain and uphold this CoC. -Questions, concerns or ideas on what we can include? Contact safety [at] nf-co [dot] re +Questions, concerns, or ideas on what we can include? Contact members of the Safety Team on Slack or email safety [at] nf-co [dot] re. ## Our Responsibilities -The safety officer is responsible for clarifying the standards of acceptable behavior and are expected to take appropriate and fair corrective action in response to any instances of unacceptable behaviour. +Members of the Safety Team (the Safety Officers) are responsible for clarifying the standards of acceptable behavior and are expected to take appropriate and fair corrective action in response to any instances of unacceptable behaviour. -The safety officer in consultation with the nf-core core team have the right and responsibility to remove, edit, or reject comments, commits, code, wiki edits, issues, and other contributions that are not aligned to this Code of Conduct, or to ban temporarily or permanently any contributor for other behaviors that they deem inappropriate, threatening, offensive, or harmful. +The Safety Team, in consultation with the nf-core core team, have the right and responsibility to remove, edit, or reject comments, commits, code, wiki edits, issues, and other contributions that are not aligned to this CoC, or to ban temporarily or permanently any contributor for other behaviors that they deem inappropriate, threatening, offensive, or harmful. -Members of the core team or the safety officer who violate the CoC will be required to recuse themselves pending investigation. They will not have access to any reports of the violations and be subject to the same actions as others in violation of the CoC. +Members of the core team or the Safety Team who violate the CoC will be required to recuse themselves pending investigation. They will not have access to any reports of the violations and will be subject to the same actions as others in violation of the CoC. -## When are where does this Code of Conduct apply? +## When and where does this Code of Conduct apply? -Participation in the nf-core community is contingent on following these guidelines in all our workspaces and events. This includes but is not limited to the following listed alphabetically and therefore in no order of preference: +Participation in the nf-core community is contingent on following these guidelines in all our workspaces and events, such as hackathons, workshops, bytesize, and collaborative workspaces on gather.town. These guidelines include, but are not limited to, the following (listed alphabetically and therefore in no order of preference): - Communicating with an official project email address. - Communicating with community members within the nf-core Slack channel. - Participating in hackathons organised by nf-core (both online and in-person events). -- Participating in collaborative work on GitHub, Google Suite, community calls, mentorship meetings, email correspondence. -- Participating in workshops, training, and seminar series organised by nf-core (both online and in-person events). This applies to events hosted on web-based platforms such as Zoom, Jitsi, YouTube live etc. +- Participating in collaborative work on GitHub, Google Suite, community calls, mentorship meetings, email correspondence, and on the nf-core gather.town workspace. +- Participating in workshops, training, and seminar series organised by nf-core (both online and in-person events). This applies to events hosted on web-based platforms such as Zoom, gather.town, Jitsi, YouTube live etc. - Representing nf-core on social media. This includes both official and personal accounts. ## nf-core cares 😊 -nf-core's CoC and expectations of respectful behaviours for all participants (including organisers and the nf-core team) include but are not limited to the following (listed in alphabetical order): +nf-core's CoC and expectations of respectful behaviours for all participants (including organisers and the nf-core team) include, but are not limited to, the following (listed in alphabetical order): - Ask for consent before sharing another community member’s personal information (including photographs) on social media. - Be respectful of differing viewpoints and experiences. We are all here to learn from one another and a difference in opinion can present a good learning opportunity. -- Celebrate your accomplishments at events! (Get creative with your use of emojis 🎉 🥳 💯 🙌 !) +- Celebrate your accomplishments! (Get creative with your use of emojis 🎉 🥳 💯 🙌 !) - Demonstrate empathy towards other community members. (We don’t all have the same amount of time to dedicate to nf-core. If tasks are pending, don’t hesitate to gently remind members of your team. If you are leading a task, ask for help if you feel overwhelmed.) - Engage with and enquire after others. (This is especially important given the geographically remote nature of the nf-core community, so let’s do this the best we can) - Focus on what is best for the team and the community. (When in doubt, ask) -- Graciously accept constructive criticism, yet be unafraid to question, deliberate, and learn. +- Accept feedback, yet be unafraid to question, deliberate, and learn. - Introduce yourself to members of the community. (We’ve all been outsiders and we know that talking to strangers can be hard for some, but remember we’re interested in getting to know you and your visions for open science!) -- Show appreciation and **provide clear feedback**. (This is especially important because we don’t see each other in person and it can be harder to interpret subtleties. Also remember that not everyone understands a certain language to the same extent as you do, so **be clear in your communications to be kind.**) +- Show appreciation and **provide clear feedback**. (This is especially important because we don’t see each other in person and it can be harder to interpret subtleties. Also remember that not everyone understands a certain language to the same extent as you do, so **be clear in your communication to be kind.**) - Take breaks when you feel like you need them. -- Using welcoming and inclusive language. (Participants are encouraged to display their chosen pronouns on Zoom or in communication on Slack.) +- Use welcoming and inclusive language. (Participants are encouraged to display their chosen pronouns on Zoom or in communication on Slack) ## nf-core frowns on 😕 -The following behaviours from any participants within the nf-core community (including the organisers) will be considered unacceptable under this code of conduct. Engaging or advocating for any of the following could result in expulsion from nf-core workspaces. +The following behaviours from any participants within the nf-core community (including the organisers) will be considered unacceptable under this CoC. Engaging or advocating for any of the following could result in expulsion from nf-core workspaces: - Deliberate intimidation, stalking or following and sustained disruption of communication among participants of the community. This includes hijacking shared screens through actions such as using the annotate tool in conferencing software such as Zoom. - “Doxing” i.e. posting (or threatening to post) another person’s personal identifying information online. - Spamming or trolling of individuals on social media. -- Use of sexual or discriminatory imagery, comments, or jokes and unwelcome sexual attention. -- Verbal and text comments that reinforce social structures of domination related to gender, gender identity and expression, sexual orientation, ability, physical appearance, body size, race, age, religion or work experience. +- Use of sexual or discriminatory imagery, comments, jokes, or unwelcome sexual attention. +- Verbal and text comments that reinforce social structures of domination related to gender, gender identity and expression, sexual orientation, ability, physical appearance, body size, race, age, religion, or work experience. ### Online Trolling -The majority of nf-core interactions and events are held online. Unfortunately, holding events online comes with the added issue of online trolling. This is unacceptable, reports of such behaviour will be taken very seriously, and perpetrators will be excluded from activities immediately. +The majority of nf-core interactions and events are held online. Unfortunately, holding events online comes with the risk of online trolling. This is unacceptable — reports of such behaviour will be taken very seriously and perpetrators will be excluded from activities immediately. -All community members are required to ask members of the group they are working within for explicit consent prior to taking screenshots of individuals during video calls. +All community members are **required** to ask members of the group they are working with for explicit consent prior to taking screenshots of individuals during video calls. -## Procedures for Reporting CoC violations +## Procedures for reporting CoC violations If someone makes you feel uncomfortable through their behaviours or actions, report it as soon as possible. -You can reach out to members of the [nf-core core team](https://nf-co.re/about) and they will forward your concerns to the safety officer(s). +You can reach out to members of the Safety Team (Saba Nafees, Cris Tuñí, and Michael Heuer) on Slack. Alternatively, contact a member of the nf-core core team [nf-core core team](https://nf-co.re/about), and they will forward your concerns to the Safety Team. + +Issues directly concerning members of the Core Team or the Safety Team will be dealt with by other members of the core team and the safety manager — possible conflicts of interest will be taken into account. nf-core is also in discussions about having an ombudsperson and details will be shared in due course. + +All reports will be handled with the utmost discretion and confidentiality. + +You can also report any CoC violations to safety [at] nf-co [dot] re. In your email report, please do your best to include: + +- Your contact information. +- Identifying information (e.g. names, nicknames, pseudonyms) of the participant who has violated the Code of Conduct. +- The behaviour that was in violation and the circumstances surrounding the incident. +- The approximate time of the behaviour (if different than the time the report was made). +- Other people involved in the incident, if applicable. +- If you believe the incident is ongoing. +- If there is a publicly available record (e.g. mailing list record, a screenshot). +- Any additional information. + +After you file a report, one or more members of our Safety Team will contact you to follow up on your report. + +## Who will read and handle reports + +All reports will be read and handled by the members of the Safety Team at nf-core. + +If members of the Safety Team are deemed to have a conflict of interest with a report, they will be required to recuse themselves as per our Code of Conduct and will not have access to any follow-ups. + +To keep this first report confidential from any of the Safety Team members, please submit your first report by direct messaging on Slack/direct email to any of the nf-core members you are comfortable disclosing the information to, and be explicit about which member(s) you do not consent to sharing the information with. + +## Reviewing reports + +After receiving the report, members of the Safety Team will review the incident report to determine whether immediate action is required, for example, whether there is immediate threat to participants’ safety. + +The Safety Team, in consultation with members of the nf-core core team, will assess the information to determine whether the report constitutes a Code of Conduct violation, for them to decide on a course of action. + +In the case of insufficient information, one or more members of the Safety Team may contact the reporter, the reportee, or any other attendees to obtain more information. -Issues directly concerning members of the core team will be dealt with by other members of the core team and the safety manager, and possible conflicts of interest will be taken into account. nf-core is also in discussions about having an ombudsperson, and details will be shared in due course. +Once additional information is gathered, the Safety Team will collectively review and decide on the best course of action to take, if any. The Safety Team reserves the right to not act on a report. -All reports will be handled with utmost discretion and confidentially. +## Confidentiality + +All reports, and any additional information included, are only shared with the team of safety officers (and possibly members of the core team, in case the safety officer is in violation of the CoC). We will respect confidentiality requests for the purpose of protecting victims of abuse. + +We will not name harassment victims, beyond discussions between the safety officer and members of the nf-core team, without the explicit consent of the individuals involved. + +## Enforcement + +Actions taken by the nf-core’s Safety Team may include, but are not limited to: + +- Asking anyone to stop a behaviour. +- Asking anyone to leave the event and online spaces either temporarily, for the remainder of the event, or permanently. +- Removing access to the gather.town and Slack, either temporarily or permanently. +- Communicating to all participants to reinforce our expectations for conduct and remind what is unacceptable behaviour; this may be public for practical reasons. +- Communicating to all participants that an incident has taken place and how we will act or have acted — this may be for the purpose of letting event participants know we are aware of and dealing with the incident. +- Banning anyone from participating in nf-core-managed spaces, future events, and activities, either temporarily or permanently. +- No action. ## Attribution and Acknowledgements @@ -106,6 +161,22 @@ All reports will be handled with utmost discretion and confidentially. ## Changelog -### v1.0 - March 12th, 2021 +### v1.4 - February 8th, 2022 + +- Included a new member of the Safety Team. Corrected a typographical error in the text. + +### v1.3 - December 10th, 2021 + +- Added a statement that the CoC applies to nf-core gather.town workspaces. Corrected typographical errors in the text. + +### v1.2 - November 12th, 2021 + +- Removed information specific to reporting CoC violations at the Hackathon in October 2021. + +### v1.1 - October 14th, 2021 + +- Updated with names of new Safety Officers and specific information for the hackathon in October 2021. + +### v1.0 - March 15th, 2021 - Complete rewrite from original [Contributor Covenant](http://contributor-covenant.org/) CoC. diff --git a/LICENSE b/LICENSE index 43eea689..fa6e5d35 100644 --- a/LICENSE +++ b/LICENSE @@ -1,6 +1,6 @@ MIT License -Copyright (c) Leon Bichmann, Marissa Dubbelaar +Copyright (c) Leon Bichmann, Marissa Dubbelaar, Jonas Scheid, Steffen Lemke Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal diff --git a/README.md b/README.md index 91f6fdec..6198be50 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,7 @@ # ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_dark.png#gh-dark-mode-only) -[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) +[![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+CI%22) +[![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) [![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) @@ -29,10 +30,11 @@ ## Usage -> **Note** -> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how -> to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) -> with `-profile test` before running the workflow on actual data. +:::note +If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how +to set-up Nextflow. 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100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -14,8 +14,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Made file extension check case insensitive - Added option to provide a default comet parameters file - Optimize resource allocations -- Template update 2.9. [#274](https://github.com/nf-core/mhcquant/pull/274) +- Template update 2.9 [#274](https://github.com/nf-core/mhcquant/pull/274) - Improved quantification such that merged FDR-filtered runs can be quantified properly +- Template update 2.10 [#282](https://github.com/nf-core/mhcquant/pull/282) ### `Fixed` From f30e8574ca4da13eb3b2740a60a06805f02f44d9 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 2 Oct 2023 21:47:53 +0000 Subject: [PATCH 105/126] fix nfcore linting --- README.md | 9 ++++----- assets/multiqc_config.yml | 4 ++-- docs/images/mhcquant_subway.png | Bin 1927961 -> 1938998 bytes modules.json | 2 +- 4 files changed, 7 insertions(+), 8 deletions(-) diff --git a/README.md b/README.md index 5a36e693..db37dbc0 100644 --- a/README.md +++ b/README.md @@ -27,11 +27,10 @@ On release, automated continuous integration tests run the pipeline on a full-si ## Usage -:::note -If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how -to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) -with `-profile test` before running the workflow on actual data. -::: +> [!NOTE] +> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how +> to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) +> with `-profile test` before running the workflow on actual data. axEFCk6^Xj zP{jegg2bpy?*+3*Mh=9-cy4uc3f?8BvmqSeo&@{Ss|dfvJ|d<-QmI!BVF%3VwEY)% zRGI0Hc%VD(<^Kc>Z`HnrTZ?CKRdbB2Su*XZO!EBr@L>2p?QmnXBSh${l^3T`r}Coh zBmI9Pz3Yeb>EmM~d|6LK7BV!gVJggiCfKo|8H;7x{a!hm^ghL#$|ITA68;%&L~xnc zXNy)GQM@!tDMtaiTK^Y2y}1w5?)Z7C5SyFeluZHE5cJ{H!949ScF@HB)<8ZFa&Wz` zcG5}GezaWIG#8EEUWL1Fqz>(;I@f&&(E|3}8Ca=rX_hguLr&u5rFz;%0cdEQE_B?m$K zY1MRP=LSu?4T-uf;NPf@y{i`W zJ=_pER(Xz}26x4e2FCF3Uj2&C{?8~RZ;Z$5e^%~#Q7R{QGuG#f^9vc@T#a4iZQ!Q z|4Yuh)0;dq*ezIR?IFNsvL|;ikkoiq{zx|_@XAkPSZ=x(5HdN=IN{}l(1F=*>PckQ z%((6nhD>8+XYt#B zykPj%8Pn$%*1WmV6+6j5G^Ak2u@7)!0u zwz=NFPr>rj6O=prq&xiiJ7on5b|A?lr?;+M0h#?kx}oZK3bWotCDiUHUZJ(!MEZWb z`}WJISk2Vd1{i1kYgge-|7_I}i^&skwg#78sx2oX$j>jz{gJ9&L)kHVAKk=XyiyAf__f$f*SeCeodOj>gY(F79Zp3_ zzA9Wi38UwZ1d~Kgb}c#}A@QW)xN;QlQYK&1oW^?@Yj zeo)r0>HCC^gQP!SQ(f0?T_@9NOww+Y)cZ+5syR3hvLWzp(KQbjQYc0oNeQANSLv2w 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