CONTRIBUTING.md

Contributing to CheMLFlow

Thanks for your interest in contributing to CheMLFlow!

We welcome contributions of all kinds — bug fixes, new features, documentation improvements, tests, and more.

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How to contribute

Follow the steps below:

1. Fork the repository

Go to https://github.com/nijamudheen/CheMLFlow.git
and click Fork (top-right corner).

This creates your own copy of the repo under your GitHub account.

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2. Clone your fork locally

git clone https://github.com/nijamudheen/CheMLFlow.git

cd yourforkname

3. Create a new branch for your work

git checkout -b feature/my-feature

Use a descriptive branch name (e.g., bugfix/fix-typo, feature/add-plotting).

4. Set up the development environment

We recommend using Conda for dependencies:

conda create -n myenv python=3.13

conda activate myenv

pip install -e .[dev]

conda install -c conda-forge rdkit

This installs the package in editable mode and developer dependencies.

5. Make your changes

Edit code, add tests, improve docs — anything you like!

6. Run tests

See tests directory (currently needs own data or get data from ChemBL using scripts in GetData folder! Automated tests options will be released soon!)

7. Commit and push your changes

git add .

git commit -m "Your clear, descriptive commit message"

git push origin feature/my-feature

8. Open a Pull Request (PR)

Go to your fork on GitHub → click "Compare & pull request"

Describe your changes → submit!

We will review it and work with you to merge.

Guidelines

Follow existing code style and formatting

Write clear commit messages

Add/maintain tests where applicable

Keep PRs focused and limited in scope

Reporting issues

Found a bug or have a feature request?

Please open an issue describing:

What happened

Steps to reproduce

Expected behavior

Environment details

Thank you!

Every contribution makes this project better — thank you for your time and effort!