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RDKit (@rdkit)

rdkit

Stars
3,154
Global Org. Rank 6,729 (Top 3 %)
Registered over 12 years ago
Most used languages

Jupyter Notebook
25.8 %

Python
19.4 %

HTML
16.1 %

Java
9.7 %

C++
6.5 %

Dockerfile
6.5 %

JavaScript
6.5 %

Ruby
3.2 %

C#
3.2 %

C
3.2 %

rdkit

The official sources for the RDKit library

rdkit-tutorials

Tutorials to learn how to work with the RDKit

Jupyter Notebook

mmpdb

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

rdkit-js

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

UGM_2020

Materials from the (virtual) 2020 RDKit UGM

Jupyter Notebook

django-rdkit

conda-rdkit

Conda build recipe for the rdkit

UGM_2022

Materials from the 2022 UGM

Jupyter Notebook

homebrew-rdkit

Homebrew formula for rdkit

UGM_2021

Materials from the (virtual) 2021 RDKit UGM

Jupyter Notebook

RDKitjs-legacy

Obsolete codebase, please do not use.

CheTo

CheTo - Chemical Topic Modeling

Jupyter Notebook

UGM_2016

Materials from the 2016 RDKit UGM

Jupyter Notebook

neo4j-rdkit

shape-it

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

knime-rdkit

The RDKit nodes for the KNIME Analytics Platform

PREFER

AutomatedSeriesClassification

Jupyter Notebook

rdkit-orig

Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/

benchmarking_platform

rdkit-structure-renderer

JavaScript package for interactive rendering of 2D chemical structures in the browser.

mongo-rdkit

GSoC 2020 project to integrate the RDKit and MongoDb

UGM_2019

org.rdkit.lucene

Lucene Chemical Index based on RDKit functionality.

OCEAN

OCEAN - Optimized Cross rEActivity estimatioN

lmnb

LaplacianNB is a Python module developed at Novartis AG for Naive Bayes classifier for laplacian modified models based on scikit-learn Naive Bayes implementation.

UGM_2013

rdkit_containers

Containers for building and working with the RDKit

UGM_2015

Materials from the 2015 RDKit UGM

UGM_2014

Materials from the 2014 RDKit UGM

UGM_2017

Jupyter Notebook

UGM_2023

Materials from the 2023 RDKit UGM

rdkit-build-helpers

Recipes to build RDKit artifacts (e.g., Java and C# libraries, NuGet packages) and some usage examples