networkx
numpy
pandas
requests
scikit-learn
scipy
torch
transformers
fastobo
pysmiles==1.1.2
rdkit
selfies
lightning>=2.5
jsonargparse[signatures]>=4.17
omegaconf
deepsmiles
iterative-stratification
torchmetrics

[dev]
black
isort
pre-commit

[plot]
matplotlib
seaborn

[wandb]
wandb
