Contributing Guide

How to contribute to DeepRetro.

Getting Started

  1. Fork the repository

  2. Create a feature branch:

    git checkout -b feature/your-feature-name

  3. Make your changes (see Development Guide)

  4. Run tests:

    python -m pytest tests/

  5. Submit a pull request

Code Standards

  • Follow PEP 8 style guide

  • Use type hints for all functions

  • Add docstrings (Google style)

  • Keep functions under 50 lines

  • Write tests for new features

Commit Messages

Use conventional commit format:

feat: add new LLM model support
fix: resolve API key validation issue
docs: update installation instructions
test: add integration tests for cache
refactor: simplify molecule validation

Pull Request Process

  1. Update documentation if needed

  2. Add tests for new functionality

  3. Ensure all tests pass

  4. Update changelog if applicable

  5. Request review from maintainers

Issue Reporting

When reporting issues:

  • Use the issue template

  • Include error messages and stack traces

  • Provide steps to reproduce

  • Specify your environment (OS, Python version, etc.)

Testing

Run tests before submitting:

# Run all tests
python -m pytest tests/

# Run specific test file
python -m pytest tests/test_api.py

# Run with coverage
python -m pytest tests/ --cov=src

Code Review

All PRs require:

  • Passing tests

  • Code review approval

  • Documentation updates

  • No merge conflicts

Release Process

  1. Update version in pyproject.toml

  2. Update changelog

  3. Create release on GitHub

  4. Tag release with version number

Contact

  • GitHub Issues: For bugs and feature requests

  • Discussions: For questions and ideas

  • Email: For security issues