CONTRIBUTING.rst

Contributing

.. sectionauthor:: Matt Swain <m.swain@me.com>

Contributions of any kind are greatly appreciated!

Feedback

The Issue Tracker is the best place to post any feature ideas, requests and bug reports.

The following are especially welcome:

• General feedback on whether any standardization stages should work differently.
• Specific molecules that don't validate or standardize as expected.
• Ideas for new validation and standardization stages.

Contributing

If you are able to contribute changes yourself, just fork the source code on GitHub, make changes and file a pull request. All contributions are welcome, no matter how big or small.

The following are especially welcome:

• New validation or standardization stages.
• Alternative tautomer transforms and scores.
• Lists of salts and solvents to strip out.
• New or improved documentation of existing features.

Quick guide to contributing

1. Fork the MolVS repository on GitHub, then clone your fork to your local machine:

   git clone https://github.com/<username>/MolVS.git
   cd molvs
   

2. Install the development requirements into a conda environment:

   conda env create -n molvs -f environment.yml
   source activate molvs
   

3. Create a new branch for your changes:

   git checkout -b <name-for-changes>
   

4. Make your changes or additions. Ideally add some tests and ensure they pass by running:

   pytest
   

5. Commit your changes and push to your fork on GitHub:

   git add .
   git commit -m "<description-of-changes>"
   git push origin <name-for-changes>
   

4. Submit a pull request.

Tips

• Follow the PEP8 style guide.
• Include docstrings as described in PEP257.
• Try and include tests that cover your changes.
• Try to write good commit messages.
• Consider squashing your commits with rebase.
• Read the GitHub help page on Using pull requests.