numpy==1.26.4
torch==2.3.1
torch-geometric==2.4.0
torch-scatter==2.1.2
torch-sparse==0.6.18
torch-cluster==1.6.3
rdkit==2023.9.6
omegaconf>=2.3
wandb
tensorboard
gitpython
botorch
pharmaconet@ git+https://github.com/SeonghwanSeo/PharmacoNet.git

[unidock]
unidock_tools@ git+https://github.com/dptech-corp/Uni-Dock.git@1.1.2#subdirectory=unidock_tools
