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| name: chemprop | |
| channels: | |
| - pytorch | |
| - conda-forge | |
| dependencies: | |
| - python>=3.11 | |
| - pytorch::pytorch>=2.1 | |
| - astartes | |
| - aimsim | |
| - configargparse | |
| - lightning>=2.0 | |
| - numpy<2.0 | |
| - pandas | |
| - rdkit | |
| - scikit-learn | |
| - scipy | |