| 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 |
|
|
