torch>=2.2
numpy<2.0,>=1.26
hydra-core==1.3.2
pytorch-lightning==2.5.0
rdkit>=2024.3.2
dm-tree==0.1.8
requests==2.32.3
pandas>=2.2.2
types-requests
einops==0.8.0
einx==0.3.0
fairscale==0.4.13
mashumaro==3.14
modelcif==1.2
wandb==0.18.7
click==8.1.7
pyyaml==6.0.2
biopython==1.84
scipy==1.13.1
numba==0.61.0
gemmi==0.6.5
scikit-learn==1.6.1
chembl_structure_pipeline==1.2.2

[:platform_system == "Linux"]
trifast>=0.1.11

[lint]
ruff

[test]
pytest
requests
