scipy
rdkit
meeko
gemmi
dimorphite_dl
pandas
tqdm
papyrus_structure_pipeline
numpy
pebble
ipython
networkx
matplotlib
pyyaml
qsprpred

[dev]
pre-commit
isort
yapf
ruff
pytest

[gnn]
torch
torch_geometric
joblib
wandb
scikit-learn
tensorboard
pyarrow

[pymol]
pyqtgraph
pypdb
docker
openbabel-wheel
meeko
pillow
plip

[vina]
vina
