torch<3,>=2.2
torch-geometric<3,>=2.8
numpy>=1.24
pandas>=2.0
matplotlib>=3.7
tqdm>=4.65
prettytable>=3.9
rdkit>=2023.9
scikit-learn>=1.3
Pillow>=10
PyYAML>=6
MoleculeSculptor<2,>=1.0.1

[notebook]
jupyterlab>=4
ipywidgets>=8
