msplinter

Predicts how molecules will fragment in a mass spectrometer. Currently focused on lipid fragmentation under CID, HCD or PQD.

Installation

msplinter is built on rubabel, which is built on openbabel. To get the necessary openbabel dependencies on ubuntu/debian:

sudo apt-get install openbabel libopenbabel-dev cmake make curl

Then

gem install msplinter

See the "Installing" section for complete instructions for installing rubabel and openbabel.

Type 'msplinter' with no arguments to see a help message.

MIT license. See LICENSE.txt for further details.

Name		Name	Last commit message	Last commit date
Latest commit History 75 Commits
bin		bin
lib		lib
spec		spec
.gitignore		.gitignore
Gemfile		Gemfile
LICENSE.txt		LICENSE.txt
README.md		README.md
Rakefile		Rakefile
andromeda.rb		andromeda.rb
combine_spectra_by_number_to_a_normalized_product.rb		combine_spectra_by_number_to_a_normalized_product.rb
generate_comparison_scores.rb		generate_comparison_scores.rb
msplinter.gemspec		msplinter.gemspec
run_c6.rb		run_c6.rb
to_send_frags_to_yaml.rb		to_send_frags_to_yaml.rb