rdkit/rdkit
rdkit
The official sources for the RDKit library
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rdkit
rdkit • individual
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May 12, 2013
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RDKit is an open-source cheminformatics and machine learning software toolkit written in C++ with Python wrappers. It provides functionality for molecular structure manipulation, chemical property calculation, molecular fingerprinting, and machine learning applications in drug discovery. The library is widely used in pharmaceutical research and computational chemistry workflows.
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Molecular Machine LearningChemical Descriptor CalculationMolecular FingerprintingQSAR ModelingChemical Database OperationsMolecular Similarity AnalysisStructure-Activity Relationship ModelingChemical Graph Neural NetworksMolecular Property Prediction
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Molecular Machine LearningChemical Descriptor CalculationMolecular FingerprintingQSAR ModelingChemical Database OperationsMolecular Similarity AnalysisStructure-Activity Relationship ModelingChemical Graph Neural NetworksMolecular Property PredictionCompound Similarity AnalysisMolecular VisualizationSMILES StringsJupyter NotebooksADMET PredictionAcademic ResearchMolecular AILead OptimizationSelf-hostedMolecular GraphsBiotechnologySDF FilesOn-premiseTabularPharmaceuticalScientific AIChemical StructuresDomain-Specific Machine LearningGraph Neural NetworksDrug DiscoveryCloud APIChemical Database SearchChemical ManufacturingChemical Reaction PredictionHTML
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Data Science & AnalyticsPrimaryHealthcare & BiologyDev Tools & AutomationLearning ResourcesIndustry: HealthcareEdge & Mobile AISearch & KnowledgeOther AI / ML
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- Project created
- May 12, 2013
- Forked
- Mar 22, 2026
- Your last push
- 23 days ago
- Upstream last push
- 7 days ago
- Tracked since
- Mar 21, 2026
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