numpy==1.26.4
pandas==2.2.0
scipy==1.13.0
pyyaml==6.0.1
pydantic==2.7.1
seaborn==0.13.2
tqdm==4.66.4
matplotlib==3.8.2
rdkit==2023.9.1
wandb==0.28.0
networkx==3.2.1
charset-normalizer==2.1.0
hydra-core==1.3.2
torch==2.1.0
torchdata==0.7.1
dgl==2.1.0
lightning==2.3.3
gmxtop==0.0.2
pytest==8.3.4
ase==3.26.0
importlib-metadata==9.0.0
