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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 torch==1.12.1 torch-scatter torch-spline-conv torch-sparse torch-geometric torchmetrics==0.11.4 torchvision==0.13.1 torchaudio==0.12.1 gt4sd>=1.4.2 diffusers==0.6.0 molgx>=0.22.0a1 mols2grid molecule-generation>=0.3.0 nglview==3.1.0 networkx==3.0 keras==2.10.0 PyTDC==0.3.7 gradio==4.36.1 mols2grid markdown-it-py>=2.1.0 numpy==1.23.5 pandas>=1.0.0,<2.0.0 pymatgen>=2022.11.7 pydantic>=2.0.0 pydantic-settings>=2.0.0 pytorch-lightning==1.7.7 transformers httpcore==0.15 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 huggingface-hub<0.26.0 jupyter-packaging |