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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
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