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a b/examples/affinity/conda.yml
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name: paccmann_predictor
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channels:
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 - https://conda.anaconda.org/rdkit
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dependencies:
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  - rdkit=2019.03.1
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  - python>=3.7,<3.8
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  - pip>=19.1
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  - pip:
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    - pytoda @ git+https://github.com/PaccMann/paccmann_datasets@0.2.4
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    - numpy>=1.14.3
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    - scipy>=1.3.1
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    - torch>=1.3.0