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Home of the official chemprop project

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  1. chemprop chemprop Public

    Message Passing Neural Networks for Molecule Property Prediction

    Python 2.2k 695

  2. chemprop_benchmark chemprop_benchmark Public

    Chemprop benchmarking scripts and data for v1

    Shell 28 6

  3. chemprop-workshop-acs-fall2023 chemprop-workshop-acs-fall2023 Public

    Notebooks and datasets for ACS Fall 2023 CATL workshop

    Jupyter Notebook 8

  4. chemprop_benchmark_v2 chemprop_benchmark_v2 Public

    Chemprop benchmarking scripts and data for v2

    Shell 6

  5. chemprop-v1-old-branches chemprop-v1-old-branches Public archive

    Old branches based on old versions of Chemprop prior to v2.0.0

    Python 1

  6. chemprop-contrib chemprop-contrib Public

    Community-contributed extensions to the Chemprop machine learning package

    1

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