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Contributing to BBB Permeability Predictor

Thank you for your interest in contributing to the BBB Permeability Predictor project!

How to Contribute

Reporting Bugs

If you find a bug, please open an issue with:

  • Clear description of the problem
  • Steps to reproduce
  • Expected vs actual behavior
  • Your environment (OS, Python version, package versions)

Suggesting Enhancements

We welcome feature suggestions! Please open an issue with:

  • Clear description of the feature
  • Use case and benefits
  • Any implementation ideas

Pull Requests

  1. Fork the repository
  2. Create a feature branch (git checkout -b feature/AmazingFeature)
  3. Make your changes
  4. Add tests if applicable
  5. Ensure code follows existing style
  6. Commit with clear messages (git commit -m 'Add AmazingFeature')
  7. Push to your branch (git push origin feature/AmazingFeature)
  8. Open a Pull Request

Code Style

  • Follow PEP 8 for Python code
  • Use meaningful variable names
  • Add docstrings to functions and classes
  • Comment complex logic

Testing

  • Test your changes locally before submitting
  • Ensure the model still loads and predicts correctly
  • Test the web interface if you modified it

Development Setup

# Clone your fork
git clone https://github.com/YOUR_USERNAME/BBB-Predictor.git
cd BBB-Predictor

# Install dependencies
pip install -r requirements.txt

# Run tests
python train_gnn.py  # Verify model training works
streamlit run app.py  # Verify web interface works

Areas for Contribution

  • Dataset Expansion: Add more validated BBB permeability data
  • Model Improvements: Experiment with new architectures
  • Visualizations: Enhance charts and molecular displays
  • Documentation: Improve guides and tutorials
  • Performance: Optimize inference speed
  • Features: Add batch processing, uncertainty quantification, etc.

Questions?

Open an issue or reach out to the maintainers.

Thank you for contributing!