requirements.txt

# deep learning
--extra-index-url https://download.pytorch.org/whl/cu118
torch==2.4
lightning==2.4
torch-geometric
https://data.pyg.org/whl/torch-2.4.0%2Bcu118/torch_cluster-1.6.3%2Bpt24cu118-cp311-cp311-linux_x86_64.whl
https://data.pyg.org/whl/torch-2.4.0%2Bcu118/torch_scatter-2.1.2%2Bpt24cu118-cp311-cp311-linux_x86_64.whl
https://data.pyg.org/whl/torch-2.4.0%2Bcu118/torch_sparse-0.6.18%2Bpt24cu118-cp311-cp311-linux_x86_64.whl
https://data.pyg.org/whl/torch-2.4.0%2Bcu118/torch_spline_conv-1.2.2%2Bpt24cu118-cp311-cp311-linux_x86_64.whl
scipy
fair-esm
e3nn
scikit-learn

# configuration and utilities
hydra-core
pandas
pandarallel
panel
python-dotenv
seaborn
apscheduler
tinydb
email-validator
gradio_rangeslider

# bio/cheminformatics
biopython
rdkit
openbabel-wheel
prody