| name: virtual-human-chc-mole | |
| channels: | |
| - pytorch | |
| - nvidia | |
| - rmg | |
| - conda-forge | |
| - rdkit | |
| - defaults | |
| dependencies: | |
| - python=3.10 | |
| - pytorch=2.9.1 | |
| - pytorch-cuda=11.8 | |
| - rdkit=2022.3.3 | |
| - numpy=1.24.3 | |
| - pip | |
| - pip: | |
| - xgboost==1.6.2 | |
| - pandas>=2.1 | |
| - PyYAML==6.0.1 | |
| - torch_geometric==2.5.0 | |
| - openpyxl==3.1.5 | |
| - pubchempy==1.0.4 | |
| - matplotlib==3.7.5 | |
| - seaborn==0.13.2 | |
| - tqdm==4.67.1 | |
| - umap-learn==0.5.5 | |
| - huggingface_hub==0.36.0 | |
| - tensorflow==2.13.0 | |
| - array_record==0.4.0 | |
| - tfds-nightly==4.9.2.dev202308090034 | |
| - mole_package==0.1.2 | |
| - scikit-learn==1.7.2 | |