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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 diffusers==0.6.0 gt4sd==1.3.1 molgx>=0.22.0a1 molecule_generation nglview httpcore==0.15 ipykernel 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/guacamol_baselines.git@v0.0.2 moses @ git+https://github.com/GT4SD/moses.git@v0.1.0 paccmann_chemistry @ git+https://github.com/PaccMann/paccmann_chemistry@0.0.4 paccmann_generator @ git+https://github.com/PaccMann/paccmann_generator@0.0.2 paccmann_gp @ git+https://github.com/PaccMann/paccmann_gp@0.1.1 paccmann_omics @ git+https://github.com/PaccMann/paccmann_omics@0.0.1.1 paccmann_predictor @ git+https://github.com/PaccMann/paccmann_predictor@sarscov2 reinvent_models @ git+https://github.com/GT4SD/reinvent_models@v0.0.1 h11==0.13.0 # pytorch-lightning==1.7.7 # torchmetrics==0.11.3 # lightning-utilities==0.9.0 # scikit-learn==1.2.1 # scikit-optimize==0.9.0 st |