Added
- Reading input directly from RDKit Mol as well as MDAnalysis AtomGroup objects
- Proper documentation and tests
- CI through GitHub Actions
- Publishing to PyPI triggered by GitHub releases
Changed
- All the API and the underlying code have been modified
- Repository has been moved from GitHub user cbouy to organisation chemosim-lab
Removed
- Custom MOL2 file reader
- Command-line interface
Fixed
- Interactions not detected properly