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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==0.13.1 torchaudio==0.12.1 gt4sd>=1.1.6 diffusers==0.6.0 molgx>=0.22.0a1 molecule_generation nglview pymatgen>=2022.11.7 PyTDC==0.3.7 gradio>=3.9 markdown-it-py>=2.1.0 mols2grid>=0.2.0 pandas>=1.0.0 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 |