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Achievement: Starstruckx2Achievement: YOLOAchievement: Pull Sharkx2
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  • test Public

    test

    Python Updated May 17, 2024

  • hesther.github.io Public

    HTML 1 1 Updated May 16, 2024

  • reactiondatabase Public

    A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.

    26 3 Updated Apr 11, 2024

  • ehreact Public

    Create and score extended Hasse diagrams

    Python 6 1 BSD 3-Clause "New" or "Revised" License Updated Apr 11, 2024

  • templatecorr Public

    Hierarchical template correction for chemical reactions

    Python 12 5 BSD 3-Clause "New" or "Revised" License Updated Apr 11, 2024

  • enzymemap Public

    Python package to atom map, correct and suggest enzymatic reactions

    Python 34 2 MIT License Updated Apr 11, 2024

  • teaching Public

    Various teaching materials

    Updated Dec 18, 2023

  • rxn_workshop Public

    Accompanying materials to a workshop part of the "AI4ChemMat Hands-On Series" organized by Chemistry and Materials working group at Argonne Nat Lab

    Jupyter Notebook 7 MIT License Updated Sep 5, 2023

  • rdchiral Public

    Forked from connorcoley/rdchiral

    Wrapper for RDKit's RunReactants to improve stereochemistry handling

    Jupyter Notebook 2 MIT License Updated Aug 24, 2023

  • espsim Public

    Scoring of shape and ESP similarity with RDKit

    Jupyter Notebook 196 48 MIT License Updated Aug 20, 2023

  • chemprop-atom-bond Public

    Forked from yanfeiguan/chemprop-atom-bond

    Message Passing Neural Networks for Atomic/Bond Property Prediction

    Python 7 1 MIT License Updated Dec 15, 2021

  • molssi_best_practices Public

    Test project for a workshop

    Python BSD 3-Clause "New" or "Revised" License Updated Jan 14, 2021