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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