Repositories list

• rdkit

  Public
  The official sources for the RDKit library

  pythonc-plus-pluscheminformatics+ 1rdkit

  HTML

  •

  BSD 3-Clause "New" or "Revised" License

  •949•3.1k•111•34•Updated Oct 17, 2025Oct 17, 2025

• rdkit-js

  Public
  A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

  reactjavascriptnpm+ 8cheminformaticsmoleculewasmdrug-discoverynode-jsrdkitmolecule-visualization+ 1

  Dockerfile

  •

  BSD 3-Clause "New" or "Revised" License

  •39•208•26•14•Updated Oct 1, 2025Oct 1, 2025

• shape-it

  Public
  Updated version of Silicos-it's shape-based alignment tool

  C++

  •

  MIT License

  •13•43•4•0•Updated Sep 27, 2025Sep 27, 2025

• UGM_2025

  Public
  2025 RDKit UGM

  Jupyter Notebook

  •2•26•0•0•Updated Sep 23, 2025Sep 23, 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 implementation.

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •1•13•0•0•Updated Aug 28, 2025Aug 28, 2025

• knime-rdkit

  Public
  The RDKit nodes for the KNIME Analytics Platform

  Java

  •17•25•24•1•Updated Jul 29, 2025Jul 29, 2025

• mmpdb

  Public
  A package to identify matched molecular pairs and use them to predict property changes.

  Python

  •

  Other

  •68•253•18•1•Updated May 20, 2025May 20, 2025

• molecular_templates

  Public
  C++

  •

  BSD 2-Clause "Simplified" License

  •5•0•0•0•Updated May 9, 2025May 9, 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

• knime-lwreg

  Public
  KNIME nodes for working with lwreg

  Python

  •

  MIT License

  •6•4•0•2•Updated Oct 28, 2024Oct 28, 2024

• django-rdkit

  Public
  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •29•55•8•1•Updated Apr 29, 2024Apr 29, 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

  •3•28•2•0•Updated Jul 28, 2023Jul 28, 2023

• rdkit-tutorials

  Public
  Tutorials to learn how to work with the RDKit

  Jupyter Notebook

  •

  Other

  •78•300•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•34•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•45•0•0•Updated Oct 31, 2022Oct 31, 2022

• homebrew-rdkit

  Public
  Homebrew formula for rdkit

  Ruby

  •19•46•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•23•2•0•Updated Jun 23, 2021Jun 23, 2021

• CheTo

  Public
  CheTo - Chemical Topic Modeling

  Jupyter Notebook

  •

  BSD 3-Clause "New" or "Revised" License

  •13•32•2•0•Updated Apr 12, 2021Apr 12, 2021

• UGM_2020

  Public
  Materials from the (virtual) 2020 RDKit UGM

  Jupyter Notebook

  •22•52•0•0•Updated Oct 26, 2020Oct 26, 2020