| name: docking_pipeline | |
| channels: | |
| - conda-forge | |
| dependencies: | |
| - python=3.11 | |
| - numpy | |
| - pandas | |
| - scipy | |
| - scikit-learn | |
| - xgboost | |
| - pyyaml | |
| - pydantic | |
| - rich | |
| - typer | |
| - pyarrow | |
| - joblib | |
| - biopython | |
| - rdkit | |
| - networkx | |
| - matplotlib | |
| - tqdm | |
| - requests | |
| - pytest | |
| - pip | |
| - pip: | |
| - typing-extensions>=4.10 | |