# Contributing to Docking@HOME

Thank you for your interest in contributing to Docking@HOME! This document provides guidelines for contributing to the project.

## Code of Conduct

We are committed to providing a welcoming and inclusive environment. Please be respectful and constructive in all interactions.

## How to Contribute

### Reporting Bugs

1. Check if the bug has already been reported in [HuggingFace Discussions](https://huggingface.co/OpenPeerAI/DockingAtHOME/discussions)
2. If not, create a new discussion with:
   - Clear title and description
   - Steps to reproduce
   - Expected vs actual behavior
   - System information (OS, GPU, CUDA version, etc.)
   - Relevant logs or error messages

### Suggesting Features

1. Check existing feature requests in Issues
2. Create a new issue with:
   - Clear description of the feature
   - Use case and motivation
   - Proposed implementation (if applicable)

### Contributing Code

1. **Fork the repository**
2. **Create a feature branch**
   ```bash
   git checkout -b feature/your-feature-name
   ```
3. **Make your changes**
   - Follow the coding style (see below)
   - Add tests for new functionality
   - Update documentation as needed
4. **Commit your changes**
   ```bash
   git commit -m "Add feature: description"
   ```
5. **Push to your fork**
   ```bash
   git push origin feature/your-feature-name
   ```
6. **Create a Pull Request**

## Development Setup

```bash
# Clone the repository
git clone https://huggingface.co/OpenPeerAI/DockingAtHOME
cd DockingAtHOME

# Install dependencies
pip install -r requirements.txt
npm install

# Build C++/CUDA components
mkdir build && cd build
cmake .. && make -j$(nproc)

# Run tests
ctest
pytest
```

## Coding Standards

### C++

- Follow C++17 standard
- Use meaningful variable and function names
- Add Doxygen comments for public APIs
- Use RAII for resource management
- Prefer smart pointers over raw pointers

### Python

- Follow PEP 8 style guide
- Use type hints
- Add docstrings for all functions and classes
- Use Black for formatting
- Maximum line length: 100 characters

### JavaScript

- Follow ES6+ standards
- Use meaningful variable names
- Add JSDoc comments
- Use async/await for asynchronous code

## Testing

- Write unit tests for new functionality
- Ensure all tests pass before submitting PR
- Aim for >80% code coverage

```bash
# C++ tests
cd build
ctest -V

# Python tests
pytest tests/ -v --cov

# JavaScript tests
npm test
```

## Documentation

- Update README.md if adding user-facing features
- Update API documentation for new functions
- Add examples for new functionality
- Update MODEL_CARD.md if changing capabilities

## Pull Request Process

1. Ensure CI/CD checks pass
2. Update CHANGELOG.md
3. Request review from maintainers
4. Address review feedback
5. Squash commits if requested
6. Wait for approval and merge

## Recognition

Contributors will be:
- Listed in CONTRIBUTORS.md
- Acknowledged in release notes
- Credited in publications (for significant contributions)

## Questions?

- Email: andrew@bleunomics.com
- Discussion Forum: [HuggingFace Discussions](https://huggingface.co/OpenPeerAI/DockingAtHOME/discussions)

## License

By contributing, you agree that your contributions will be licensed under the GPL-3.0 License.

---

Thank you for helping make computational drug discovery more accessible!