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    42 repositories

    • rdkit

      Public
      The official sources for the RDKit library
      pythonc-plus-pluscheminformaticsrdkit
      HTML
      •
      BSD 3-Clause "New" or "Revised" License
      •979•3.3k•99•31•Updated Feb 6, 2026Feb 6, 2026

    • rdkit-js

      Public
      A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
      reactjavascriptnpmcheminformaticsmoleculewasmdrug-discoverynode-jsrdkitmolecule-visualization
      Dockerfile
      •
      BSD 3-Clause "New" or "Revised" License
      •40•219•27•26•Updated Feb 5, 2026Feb 5, 2026

    • mmpdb

      Public
      A package to identify matched molecular pairs and use them to predict property changes.
      Python
      •
      Other
      •68•273•18•1•Updated Jan 25, 2026Jan 25, 2026

    • django-rdkit

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •29•55•8•1•Updated Dec 12, 2025Dec 12, 2025

    • knime-python-rdkit

      Public
      Python
      •
      Apache License 2.0
      •3•0•0•0•Updated Dec 5, 2025Dec 5, 2025

    • molecular_templates

      Public
      C++
      •
      BSD 2-Clause "Simplified" License
      •5•0•0•0•Updated Nov 27, 2025Nov 27, 2025

    • knime-rdkit

      Public
      The RDKit nodes for the KNIME Analytics Platform
      Java
      •18•27•24•1•Updated Nov 6, 2025Nov 6, 2025

    • UGM_2025

      Public
      2025 RDKit UGM
      Jupyter Notebook
      •2•29•0•0•Updated Oct 27, 2025Oct 27, 2025

    • knime-lwreg

      Public
      KNIME nodes for working with lwreg
      Python
      •
      MIT License
      •6•4•0•0•Updated Oct 24, 2025Oct 24, 2025

    • shape-it

      Public
      Updated version of Silicos-it's shape-based alignment tool
      C++
      •
      MIT License
      •13•47•4•0•Updated Sep 27, 2025Sep 27, 2025

    • laplaciannb

      Public
      LaplacianNB is a Python module developed at Novartis AG for Naive Bayes classifier for laplacian modified models based on scikit-learn Naive Bayes implementatio…
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •1•14•0•0•Updated Aug 28, 2025Aug 28, 2025

    • UGM_NA2025

      Public
      2•0•0•0•Updated May 5, 2025May 5, 2025

    • UGM_2024

      Public
      13th RDKit UGM. 11-13 September in Zurich, Switzerland
      Jupyter Notebook
      •13•27•0•0•Updated Nov 28, 2024Nov 28, 2024

    • rdkit-build-helpers

      Public
      Recipes to build RDKit artifacts (e.g., Java and C# libraries, NuGet packages) and some usage examples
      C#
      •
      BSD 3-Clause "New" or "Revised" License
      •3•1•1•0•Updated Nov 19, 2024Nov 19, 2024

    • rdkit-structure-renderer

      Public
      JavaScript package for interactive rendering of 2D chemical structures in the browser.
      HTML
      •
      Other
      •2•20•2•0•Updated Nov 13, 2024Nov 13, 2024

    • mongo-rdkit

      Public
      GSoC 2020 project to integrate the RDKit and MongoDb
      Python
      •
      BSD 2-Clause "Simplified" License
      •7•16•0•1•Updated Apr 8, 2024Apr 8, 2024

    • UGM_2023

      Public
      Materials from the 2023 RDKit UGM
      Jupyter Notebook
      •15•34•0•0•Updated Jan 16, 2024Jan 16, 2024

    • ava-formake

      Public
      Fork of the upstream repo https://github.com/rohdebe1/ava-formake.git
      C
      •
      Other
      •1•0•0•0•Updated Nov 15, 2023Nov 15, 2023

    • PREFER

      Public
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •4•29•2•0•Updated Jul 28, 2023Jul 28, 2023

    • rdkit-tutorials

      Public
      Tutorials to learn how to work with the RDKit
      Jupyter Notebook
      •
      Other
      •79•304•4•2•Updated Mar 19, 2023Mar 19, 2023

    • neo4j-rdkit

      Public
      Java
      •
      BSD 2-Clause "Simplified" License
      •6•29•3•1•Updated Mar 9, 2023Mar 9, 2023

    • RDKitjs-legacy

      Public
      Obsolete codebase, please do not use.
      HTML
      •
      BSD 3-Clause "New" or "Revised" License
      •13•35•5•3•Updated Jan 3, 2023Jan 3, 2023

    • benchmarking_platform

      Public
      Python
      •21•29•3•1•Updated Dec 19, 2022Dec 19, 2022

    • UGM_2022

      Public
      Materials from the 2022 UGM
      Jupyter Notebook
      •14•46•0•0•Updated Oct 31, 2022Oct 31, 2022

    • homebrew-rdkit

      Public
      Homebrew formula for rdkit
      Ruby
      •19•48•3•2•Updated Jun 22, 2022Jun 22, 2022

    • conda-rdkit

      Public
      Conda build recipe for the rdkit
      C
      •28•51•21•0•Updated Jan 11, 2022Jan 11, 2022

    • UGM_2021

      Public
      Materials from the (virtual) 2021 RDKit UGM
      Jupyter Notebook
      •17•38•0•0•Updated Oct 22, 2021Oct 22, 2021

    • rdkit_containers

      Public
      Containers for building and working with the RDKit
      Dockerfile
      •
      Apache License 2.0
      •4•8•1•0•Updated Jul 15, 2021Jul 15, 2021

    • AutomatedSeriesClassification

      Public
      Jupyter Notebook
      •
      MIT License
      •7•24•2•0•Updated Jun 23, 2021Jun 23, 2021

    • CheTo

      Public
      CheTo - Chemical Topic Modeling
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •13•33•2•0•Updated Apr 12, 2021Apr 12, 2021