This is an open source distribution of our tools used to generate Calculator performance reports.
IMPORTANT: this distribution is under construction and provided AS-IS.
If you have any question, suggestion, please feel free to contact us at
[email protected]
The code in this repository depends on Chemaxon proprietary jchem.jar available
in JChem Engines platform independent (.zip) distribution. This
distribution can be downloaded manually or retrieved from the Chemaxon Public Repository
with proper credentials. This Gradle project uses the second approach.
- Chemaxon licenses for the used functionalities are available and installed. For details, see https://docs.chemaxon.com/display/docs/license-installation.md
- Access to the Chemaxon Public Repository. For details, see https://docs.chemaxon.com/display/docs/public-repository.md
Call
./gradlew createScripts -PcxnHubUser=<YOUR_PASS_EMAIL> -PcxnHubPassword=<YOUR_HUB_API_KEY>
The examples directory contains three example scripts to test the report generation:
- html-reporter-sdf-prop-example.sh: generate report from SDF file.
- Reference and calculated/actual values will be read from the specified SDF tags.
- html-reporter-chemterm-example.sh: generated calculated values via Chemical Terms functions
- html-reporter-dataset-example.sh: generate the raw calculation results into a JSON file, and then create a report using the HTML reporter script.
Notes:
- The
html-reporter.sh -hprints the usage and the list of all available command line options. - More JSON datasets can be added as historical data with the
html-reporter.sh --report-historical-dataoption. The generated report will contain a Delta distribution vs Version histogram (Example).
This project is distributed under the Apache License 2.0. Some dependencies of this project are Chemaxon proprietary products which are not covered by this license. Please note that redistribution of Chemaxon proprietary products is not allowed.