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Dependencies
- biopython ==1.84
- chembl-structure-pipeline ==1.2.2
- click ==8.1.7
- cuequivariance-ops-cu12 >=0.5.0
- cuequivariance-ops-torch-cu12 >=0.5.0
- cuequivariance-torch >=0.5.0
- dm-tree ==0.1.8
- einops ==0.8.0
- einx ==0.3.0
- fairscale ==0.4.13
- gemmi ==0.6.5
- hydra-core ==1.3.2
- mashumaro ==3.14
- modelcif ==1.2
- numba ==0.61.0
- numpy <2.0,>=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