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torch>=1.0,<=1.12.1 torch-sparse<=0.6.15 torch-geometric<=2.0.4 torch-cluster<=1.6.0 gt4sd>=1.0.0 gradio>=3.9 markdown-it-py>=2.1.0 mols2grid>=0.2.0 pandas>=1.0.0 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 pytoda @ git+https://github.com/PaccMann/paccmann_datasets@0.1.1 reinvent_models @ git+https://github.com/GT4SD/reinvent_models@v0.0.1 terminator @ git+https://github.com/IBM/regression-transformer@gt4sd |