ase==3.23.0b1
e3nn==0.4.4
lmdb==1.1.1
matplotlib==3.5.1
MDAnalysis==2.3.0
mdtraj==1.9.7
numba==0.55.1
numpy==1.21.2
PyYAML==6.0
ray==2.0.0
rdkit==2022.3.5
rdkit_pypi==2022.3.2.1
scikit_learn==1.1.2
scipy==1.7.3
setuptools==61.3.1
submitit==1.4.5
sympy==1.7.1
tensorflow==2.7.0
torch==1.11.0+cu113
torch_cluster==1.6.0
torch_geometric==2.0.4
torch_scatter==2.0.9
torch_sparse==0.6.13
tqdm==4.63.1
wandb==0.12.17
