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01_​Clustering

Molecular Clustering

This flow loads in some public data, generates fingerprints, and then does hierarchical clustering.

Requirements:
- RDKit Community nodes

Generates fingperprints for a set of molecules and then clusters themExtensions required:RDKitKNIME Distance Matrix GenerateMorgan FingerprintColor by documentAverage linkageclusteringDisplay resultsTanimoto distanceAssign the compoundsto clustersDo clusterstatisticsRead a setof compounds withChEMBL doc_idsdoc_id to string RDKit Fingerprint Color Manager Hierarchical Clustering(DistMatrix) HierarchicalCluster View Distance MatrixCalculate HierarchicalCluster Assigner GroupBy File Reader Number To String Generates fingperprints for a set of molecules and then clusters themExtensions required:RDKitKNIME Distance Matrix GenerateMorgan FingerprintColor by documentAverage linkageclusteringDisplay resultsTanimoto distanceAssign the compoundsto clustersDo clusterstatisticsRead a setof compounds withChEMBL doc_idsdoc_id to string RDKit Fingerprint Color Manager Hierarchical Clustering(DistMatrix) HierarchicalCluster View Distance MatrixCalculate HierarchicalCluster Assigner GroupBy File Reader Number To String

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
On NodePit since: 2023-03-22
Last update: 2026-01-22
Created with KNIME version: v3.3.0

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