| -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 | |
| pymatgen | |
| ipykernel | |
| httpcore==0.15 | |
| gt4sd>=1.1.6 | |
| molgx>=0.22.0a1 | |
| molecule_generation | |
| nglview | |
| diffusers==0.6.0 | |
| PyTDC==0.3.7 | |
| accelerate==0.13.2 | |
| 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 |