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Contributing to dock-prep

Thank you for considering contributing to dock-prep!

Code of Conduct

Contributors must follow our Code of Conduct.

How to Contribute

Bugs & Features

  • Check existing issues first
  • Use templates for bug reports and feature requests
  • Provide specific details

Pull Requests

  1. Fork from main branch
  2. Install dev dependencies: pip install -e ".[dev]"
  3. Follow coding standards & add tests
  4. Update documentation as needed

Development

# Setup
git clone https://github.com/YOUR_USERNAME/pdbqt-converter.git
cd dock-prep
conda create -n docking-pipeline python=3.10 -y && conda activate docking-pipeline
pip install -e ".[dev]"

# Install tools
cd scripts && ./install_mgltools.sh && ./install_molprobity.sh

# Test
pytest

Standards

  • Follow PEP 8
  • Write docstrings
  • Use present tense & imperative mood in commits

PR Requirements

  • Update docs & tests
  • Support Python 3.6+
  • Get approval from a maintainer

Thank you for contributing!