numpy
pandas
torch
transformers
pysmiles==1.1.2
rdkit==2024.3.6
lightning==2.5.1
jsonargparse[signatures]>=4.17
chembl_structure_pipeline

[dev]
networkx
requests
scikit-learn
scipy
selfies
omegaconf
deepsmiles
torchmetrics
chebi-utils>=0.1.1

[linters]
ruff
pre-commit

[plot]
matplotlib
seaborn

[wandb]
wandb
