-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
keras<2.15.0
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