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-f https://download.pytorch.org/whl/cpu/torch_stable.html
-f https://data.pyg.org/whl/torch-1.12.1+cpu.html
# pip==20.2.4
torch==1.12.1
torch-scatter
torch-spline-conv
torch-sparse
torch-geometric
torchvision==0.14.1
torchaudio==0.12.1
gt4sd==1.3.1
diffusers==0.6.0
molgx>=0.22.0a1
molecule_generation
scikit-learn==1.2.2
nglview
ipykernel
httpcore==0.15
pymatgen>=2022.11.7
PyTDC==0.3.7
gradio==3.12.0
markdown-it-py>=2.1.0
mols2grid==1.1.1
numpy==1.23.5
pandas>=1.0.0,<2.0.0
pydantic<2.0.0
terminator @ git+https://github.com/IBM/regression-transformer@gt4sd
guacamol_baselines @ git+https://github.com/GT4SD/[email protected]
moses @ git+https://github.com/GT4SD/[email protected]
paccmann_chemistry @ git+https://github.com/PaccMann/[email protected]
paccmann_generator @ git+https://github.com/PaccMann/[email protected]
paccmann_gp @ git+https://github.com/PaccMann/[email protected]
paccmann_omics @ git+https://github.com/PaccMann/[email protected]
paccmann_predictor @ git+https://github.com/PaccMann/paccmann_predictor@sarscov2
reinvent_models @ git+https://github.com/GT4SD/[email protected]
h11==0.13.0