torch==2.3.0
pytorch-lightning==2.2.5
torchmetrics==1.4.0
torch_geometric==2.5.3
tokenizers==0.19.1
numpy==1.24.4
rdkit==2023.9.4
myopic-mces==1.0.0
matchms==0.26.2
wandb==0.17.0
huggingface-hub==0.23.2
seaborn==0.13.2
chemparse==0.3.1
chemformula==1.3.1
networkx==3.3
selfies==2.1.2

[dev]
black==24.4.2
pytest==8.2.1
pytest-cov==5.0.0

[notebooks]
jupyter==1.0.0
ipywidgets==8.1.3
h5py==3.11.0
scikit-learn==1.5.0
pandarallel==1.6.5
