torch==2.3.0
torchvision==0.18.0
torchaudio==2.3.0
PyYAML
scipy
networkx[default]
biopython
rdkit-pypi
e3nn
spyrmsd
pandas==2.0.0
biopandas
prody==2.4.1
torch_geometric==2.5.3
rdkit==2023.9.6
py3dmol==2.1.0
prolif==2.0.3
pybel==0.15.5
seaborn
omegaconf
ml_collections
dm-tree
modelcif==1.0
einops==0.8.0
