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Dependencies
- biopython >=1.84
- biotite
- chembl-structure-pipeline >=1.2.2
- click >=8.1.7
- dm-tree >=0.1.8
- einops >=0.8.0
- einx >=0.3.0
- fairscale >=0.4.13
- gemmi >=0.6.5
- huggingface-hub
- hydra-core >=1.3.2
- logomaker
- mashumaro >=3.14
- matplotlib
- modelcif >=1.2
- numba >=0.61.0
- numpy <2.0,>=1.26
- pandas >=2.2.2
- pydssp
- 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 >=2.4.1
- tqdm
37 optional dependencies
- biopython[protein]
- black[dev]
- cuequivariance-ops-cu12[cuda]
- cuequivariance-ops-torch-cu12[cuda]
- cuequivariance-torch[cuda]
- furo[doc]
- furo[dev]
- hydride[analysis]
- logomaker[analysis]
- matplotlib[analysis]
- matplotlib[train]
- myst-parser[dev]
- myst-parser[doc]
- nvidia-ml-py[cuda]
- pandas[dev]
- pandas[analysis]
- pandas[test]
- pandas[train]
- pdbeccdutils[process]
- pre-commit[dev]
- p-tqdm[process]
- pytest[dev]
- pytest[test]
- redis[process]
- redis[dev]
- requests[test]
- requests[dev]
- ruff[dev]
- ruff[lint]
- sphinx[dev]
- sphinx[doc]
- sphinx-autodoc-typehints[doc]
- sphinx-autodoc-typehints[dev]
- transformers[admet]
- types-requests[dev]
- wandb[dev]
- wandb[train]