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  1. Hierarchical-QSAR-Modeling Hierarchical-QSAR-Modeling Public

    Jupyter Notebook 31 15

  2. MolPMoFiT MolPMoFiT Public

    Jupyter Notebook 45 22

  3. SmilesPE SmilesPE Public

    SMILES Pair Encoding: A data-driven substructure representation of chemicals

    Jupyter Notebook 214 30

  4. CryptoChem CryptoChem Public

    Python 4 2

  5. molds molds Public

    A collection of molecule datasets for benchmarking machine learning methods.

    Jupyter Notebook 3 1