streamlit
streamlit_ketcher
CGRtools==4.1.35
py-mini-racer
pandas>=1.4
toytree>=2.0
ray>=2.0
click>=8.0.0
StructureFingerprint==2.1
werkzeug
gdown==4.6.3
ordered-set==4.1.0
numpy>=1.26
chytorch==1.60
chytorch-rxnmap==1.4
adabelief-pytorch
scikit-learn==1.4.1.post1
scipy==1.12.0
pandas==2.2.1
altair
pytorch-lightning
torch-cluster
torch-scatter
torch-sparse
torch-spline-conv
torch_geometric
torchmetrics
torchtyping
git+https://github.com/pyg-team/pyg-lib@0.3.0