numpy
pandas
torch
transformers
pysmiles==1.1.2
rdkit
lightning==2.5.1

[dev]
networkx
requests
scikit-learn
scipy
fastobo
selfies
jsonargparse[signatures]>=4.17
omegaconf
deepsmiles
iterative-stratification
torchmetrics

[linters]
black
isort
pre-commit

[plot]
matplotlib
seaborn

[wandb]
wandb
