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  1. BenevolentAI/guacamol Public

    Benchmarks for generative chemistry

    Python 444 87

  2. rdkit/rdkit Public

    The official sources for the RDKit library

    HTML 2.9k 911

  3. rxn4chemistry/rxn-chemutils Public

    Chemistry-related Python utilities used in the RXN universe

    Python 25 2

  4. rxn4chemistry/rxn-utilities Public

    General Python utilities commonly used in the RXN universe

    Python 7

  5. ReiherGroup/OrbitalPerturbation Public

    Utility for the perturbation of molecular orbitals delivered by standard quantum chemical packages

    C++ 7 1

  6. avaucher.github.io Public

    Alain Vaucher's personal webpage

    MDX