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rdkit/rdkit

rdkit

The official sources for the RDKit library

View on GitHub↗Upstream rdkit/rdkit↗

Builder

rdkit

rdkit

rdkit • individual

Stars

3,446

Using upstream star count

Forks

1,019

Using upstream fork count

Open Issues

0

Activity Score

0/100

0 commits in 30d

Created

May 12, 2013

Project creation date

README Summary

RDKit [![Azure build Status](https://dev.azure.com/rdkit-builds/RDKit/_apis/build/status/rdkit.rdkit?branchName=master)](https://dev.azure.com/rdkit-builds/RDKit/_build/latest?definitionId=1&branchName=master) [![DOI](https://zenodo.org/badge/10009991.svg)](https://zenodo.org/badge/latestdoi/10009991)

Community Evaluation

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AI Dev Skills

Unmapped

Chemical Database OperationsChemical Descriptor CalculationChemical Graph Neural NetworksMolecular FingerprintingMolecular Machine LearningMolecular Property PredictionMolecular Similarity AnalysisQSAR ModelingStructure-Activity Relationship Modeling

Tags

Chemical Database OperationsChemical Descriptor CalculationChemical Graph Neural NetworksMolecular FingerprintingMolecular Machine LearningMolecular Property PredictionMolecular Similarity AnalysisQSAR ModelingStructure-Activity Relationship ModelingC++Curated ListDatabaseForkedJavaScriptMachine LearningOpen SourcePythonTutorial

Taxonomy

AI Trends

Scientific AIGraph Neural NetworksMolecular AIDomain-Specific Machine Learning

category

Learning ResourcesDev Tools & Automation

Deployment Context

Self-hostedCloud APIOn-premiseJupyter Notebooks

Industries

PharmaceuticalBiotechnologyChemical ManufacturingAcademic Research

Modalities

Chemical StructuresMolecular GraphsSMILES StringsSDF FilesTabular

Skill Areas

Molecular Machine LearningChemical Descriptor CalculationMolecular FingerprintingQSAR ModelingChemical Database OperationsMolecular Similarity AnalysisStructure-Activity Relationship ModelingChemical Graph Neural NetworksMolecular Property Prediction

tag

C++Curated ListDatabaseForkedJavaScriptMachine LearningOpen SourcePythonTutorial

Use Cases

Drug DiscoveryMolecular Property PredictionChemical Database SearchCompound Similarity AnalysisADMET PredictionChemical Reaction PredictionMolecular VisualizationLead Optimization

Recent Activity

Updated 2 months ago

7 Days

0

30 Days

0

90 Days

20

[bot] Update molecular templates header (#9193)

github-actions[bot] • Mar 21, 2026

fd2ea88

updated filenames (#9192)

Greg Landrum • Mar 21, 2026

92e0b69

Hide data representation inside RDKit::Dict (#9113)

Andrew Dirksen • Mar 20, 2026

cbedbb7

Quality

production
Quality
high
Maturity
production

Categories

Learning ResourcesPrimaryDev Tools & AutomationOther AI / ML

PM Skills

Developer Platform

Languages

HTML100.0%

Timeline

Project created
May 12, 2013
Forked
Mar 22, 2026
Your last push
2 months ago
Upstream last push
17 days ago
Tracked since
Mar 21, 2026

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