| -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 |
| torchmetrics==0.11.4 |
| gt4sd>=1.4.2 |
| molgx>=0.22.0a1 |
| molecule_generation |
| nglview |
| pymatgen |
| diffusers==0.6.0 |
| ipykernel |
| httpcore==0.15 |
| PyTDC==0.3.7 |
| gradio==4.36.1 |
| 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 |
| pydantic-settings>=2.0.0 |
| networkx==3.0 |
| keras==2.10.0 |
| pytorch-lightning==1.7.7 |
| transformers |
| httpx==0.24.1 |
| 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 |
