torch>=1.7.0
torch_geometric>=1.6.3
networkx>=2.5
typed-argument-parser==1.6.1
pandas==1.1.5
rdkit>=2020.09.3
numpy<=1.21.6,>=1.19.2
tqdm>=4.54.1
tensorboard>2.0
scipy<1.7
scikit-learn>=0.23.2
hyperopt>=0.2.5
sympy>=1.10.1
optuna>=3.6.1
matplotlib>=3.0.0
oddt==0.7
