Created
May 4, 2021 09:02
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Allround conda chemistry centric ML & AI environment
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| name: allround | |
| channels: | |
| - anaconda | |
| - conda-forge | |
| - defaults | |
| dependencies: | |
| - python=3.8 | |
| - anaconda | |
| - pip | |
| - tensorflow-gpu | |
| - keras-gpu | |
| - scikit-learn | |
| - pytorch-gpu | |
| - black | |
| - conda-forge::rdkit=2021.03.1 | |
| - mordred | |
| - notebook | |
| - nb_conda_kernels | |
| - jupyter_contrib_nbextensions | |
| - matplotlib | |
| - xgboost | |
| - seaborn | |
| - py3dmol | |
| - pip: | |
| - git+https://github.com/DocMinus/chem-rdf-fixer.git |
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