mdtraj>=1.9.9
torch_geometric==2.6.1
torch==2.4.0
modelcif==0.7
bio>=1.5.9
fire==0.7.0
huggingface-hub
hydra-core
dm-tree
stackprinter
typer

[dev]
pytest
pytest-cov
pre-commit

[md]
openmm==8.2.0
pdb2pqr==3.4.1
