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Dependencies
- molscrub
- numpy
- open3d >=0.18
- pandas >=2.0
- py3dmol
- rdkit <2025.09.3,>=2023.03
- scipy >=1.10
- torch >=1.12
18 optional dependencies
- biopython[docking]
- jax[jax]
- jaxlib[jax]
- meeko[docking]
- mypy[dev]
- myst-nb[docs]
- openbabel[docking]
- optax[jax]
- prolif[docking]
- pytest[dev]
- pytest-cov[dev]
- ruff[dev]
- scikit-learn[jax]
- shepherd-score[all]
- sphinx[docs]
- sphinx-book-theme[docs]
- sphinx-copybutton[docs]
- vina[docking]