torch>=2.2
numpy>=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
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

[cuda]
cuequivariance_ops_cu12>=0.5.0
cuequivariance_ops_torch_cu12>=0.5.0
cuequivariance_torch>=0.5.0

[lint]
ruff

[test]
pytest
requests
