| name: sbdd | |
| channels: | |
| - pytorch | |
| - conda-forge | |
| - anaconda | |
| - pyg | |
| - nvidia | |
| dependencies: | |
| - python=3.11.8 | |
| - pytorch=2.2.1=*cuda12.1* | |
| - pytorch-cuda=12.1 | |
| - pytorch-lightning=2.2.1 | |
| - rdkit=2023.09.6 | |
| - openbabel=3.1.1 | |
| - biopython=1.83 | |
| - scipy=1.12.0 | |
| - pyg=2.5.1 | |
| - pytorch-scatter=2.1.2 | |
| - ProDy=2.4.0 | |
| - wandb=0.16.3 | |
| - pandas=2.2.2 | |
| - pip=24.0 | |
| - pip: | |
| - posebusters==0.3.1 | |
| - useful_rdkit_utils==0.65 | |
| - fcd==1.2.2 | |
| - webdataset==0.2.86 | |
| - prolif==2.0.3 | |