-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>=1.0.0
# molgx>=0.22.0a1
# molecule_generation
# nglview
# 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
# pytoda @ git+https://github.com/PaccMann/paccmann_datasets@0.1.1
# reinvent_models @ git+https://github.com/GT4SD/reinvent_models@v0.0.1