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Achievement: Pair Extraordinairex2Achievement: YOLOAchievement: Pull Sharkx2

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  1. chemprop/chemprop chemprop/chemprop Public

    Message Passing Neural Networks for Molecule Property Prediction

    Python 2.1k 689

  2. ReactionMechanismGenerator/RMG-Py ReactionMechanismGenerator/RMG-Py Public

    Python version of the amazing Reaction Mechanism Generator (RMG).

    Python 482 244

  3. ReactionMechanismGenerator/RMG-database ReactionMechanismGenerator/RMG-database Public

    The database of chemical parameters used with Reaction Mechanism Generator

    Python 116 153

  4. JacksonBurns/py2opsin JacksonBurns/py2opsin Public

    Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature

    Python 65 6

  5. IUPAC/Dissociation-Constants IUPAC/Dissociation-Constants Public

    This repository includes pKa data digitized and curated from reference books published by IUPAC.

    Jupyter Notebook 71 6

  6. ReactionMechanismGenerator/RMG-website ReactionMechanismGenerator/RMG-website Public

    A Django-powered website for Reaction Mechanism Generator (RMG)

    Python 22 29