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Dependencies
- biopython >=1.84
- chembl-structure-pipeline >=1.2.2
- click >=8.1.7
- dm-tree >=0.1.8
- einops >=0.8.0
- einx >=0.3.0
- gemmi >=0.6.5
- hydra-core >=1.3.2
- mashumaro >=3.14
- modelcif >=1.2
- numba >=0.61.0
- numpy >=1.26
- pandas >=2.2.2
- pytorch-lightning >=2.5.0
- pyyaml >=6.0.2
- rdkit >=2024.3.2
- requests >=2.32.3
- scikit-learn >=1.6.1
- scipy >=1.13.1
- torch >=2.2
- types-requests
- wandb >=0.18.7
6 optional dependencies
- cuequivariance-ops-cu12[cuda]
- cuequivariance-ops-torch-cu12[cuda]
- cuequivariance-torch[cuda]
- pytest[test]
- requests[test]
- ruff[lint]