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Dependencies
- biopython >=1.80
- click >=8.0.0
- matplotlib >=3.5.0
- numpy >=1.21.0
- plotly >=5.0.0
- propka >=3.5.1
- scikit-learn >=1.0.0
- scipy >=1.7.0
- seaborn >=0.11.0
14 optional dependencies
- black[dev]
- flake8[dev]
- h5py[ml]
- openmm[conda]
- pandas[gnn]
- pdbfixer[conda]
- pytest[dev]
- pytest-cov[dev]
- torch[gnn]
- torch[ml]
- torch[torch]
- torch-geometric[gnn]
- torch-scatter[gnn]
- torch-sparse[gnn]