Contributing

Contributions to this repository are welcomed and encouraged.

Code Contribution

This project uses the GitHub Flow model for code contributions. Follow these steps:

  1. Create a fork of the upstream repository at zambonilab/smartclass on your GitHub account (or in one of your organizations)
  2. Clone your fork with git clone https://github.com/<your namespace here>/smartclass.git
  3. Make and commit changes to your fork with git commit
  4. Push changes to your fork with git push
  5. Repeat steps 3 and 4 as needed
  6. Submit a pull request back to the upstream repository

Merge Model

This repository uses squash merges to group all related commits in a given pull request into a single commit upon acceptance and merge into the main branch. This has several benefits:

  1. Keeps the commit history on the main branch focused on high-level narrative
  2. Enables people to make lots of small commits without worrying about muddying up the commit history
  3. Commits correspond 1-to-1 with pull requests

Code Style

This project encourages the use of optional static typing. It uses mypy as a type checker and sphinx_autodoc_typehints to automatically generate documentation based on type hints. You can check if your code passes mypy with tox -e mypy.

This project uses black to automatically enforce a consistent code style. You can apply black and other pre-configured linters with tox -e lint.

This project uses flake8 and several plugins for additional checks of documentation style, security issues, good variable nomenclature, and more ( see tox.ini for a list of flake8 plugins). You can check if your code passes flake8 with tox -e flake8.

Each of these checks are run on each commit using GitHub Actions as a continuous integration service. Passing all of them is required for accepting a contribution. If you’re unsure how to address the feedback from one of these tools, please say so either in the description of your pull request or in a comment, and we will help you.

Logging

Python’s builtin print() should not be used (except when writing to files), it’s checked by the flake8-print plugin to flake8. If you’re in a command line setting or main() function for a module, you can use click.echo(). Otherwise, you should use the centralized logging module:

from smartclass.logging import get_logger

logger = get_logger(__name__)
logger.info("Processing started")

Code Quality

This project uses ruff for linting and formatting. Run the following commands to check and fix code style issues:

# Check for issues
uv run ruff check .

# Auto-fix issues
uv run ruff check --fix .

# Format code
uv run ruff format .

Documentation

All public functions (i.e., not starting with an underscore _) must be documented using Google-style docstrings. Example:

def classify_smiles(smiles: str, closest_only: bool = True) -> list[dict]:
    """Classify a SMILES string against chemical classes.

    Args:
        smiles: The SMILES string to classify.
        closest_only: If True, return only the closest match.

    Returns:
        List of classification results.

    Raises:
        SMILESError: If the SMILES cannot be parsed.
    """

This project uses sphinx to automatically build documentation. You can build it locally with:

uv run sphinx-build docs docs/_build

Testing

Functions in this repository should be unit tested. Tests are written using the unittest framework in the tests/ directory. Run tests with:

# Run all tests
uv run pytest

# Run with coverage
uv run pytest --cov=smartclass --cov-report=html

# Run specific test file
uv run pytest tests/test_api.py -v

All tests must pass before a contribution can be accepted.

Syncing your fork

If other code is updated before your contribution gets merged, you might need to resolve conflicts against the main branch. After cloning, you should add the upstream repository with:

git remote add upstream https://github.com/zamboni-lab/smartclass.git
git fetch upstream
git merge upstream/main

Python Version Compatibility

This project supports Python 3.11 and later. We aim to support all versions of Python that have not passed their end-of-life dates.

See https://endoflife.date/python for a timeline of Python release and end-of-life dates.

Acknowledgements

These code contribution guidelines are derived from the cthoyt/cookiecutter-snekpack Python package template. They’re free to reuse and modify as long as they’re properly acknowledged.