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| name: mhnreact_env | |
| channels: | |
| - bioconda | |
| - conda-forge | |
| - defaults | |
| dependencies: | |
| # change to your cuda version | |
| - cudatoolkit=10.2 | |
| - torch==1.6 | |
| - torchvision==0.7 | |
| - pandas=1.0.5 | |
| - pip=20.1.1=py_1 | |
| - python=3.7 | |
| - rdkit=2021.03.1 #2020.03.4 | |
| # optionally | |
| - ipython | |
| - jupyterlab | |
| - pip: | |
| - numpy==1.19 | |
| - scikit-learn==0.23.1 | |
| - scipy==1.4 | |
| - hydra-core | |
| - tqdm | |
| - rdchiral==1.1.0 | |