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Dependencies
- matplotlib >=3.8
- mdanalysis >=2.7
- numpy >=1.24
- pandas >=2.0
- pydantic >=2.0
- scipy >=1.11
- seaborn >=0.13
25 optional dependencies
- cairosvg[pocket]
- google-api-python-client[gdrive]
- google-auth[gdrive]
- google-auth-oauthlib[gdrive]
- ipykernel[dev]
- ipywidgets[viewer]
- jupyterlab[notebook]
- mdahole2[hole2]
- nglview[viewer]
- openmm[repair]
- pdbfixer[repair]
- pillow[pocket]
- pillow[movie]
- posebusters[posebusters]
- prolif[interactions]
- prolif[docking]
- pytest[dev]
- pytest-cov[dev]
- rdkit[posebusters]
- rdkit[admet]
- rdkit[docking]
- rdkit[pocket]
- scikit-learn[docking]
- scikit-learn[dimensionality]
- tqdm[gdrive]