03_​Clustering

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This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical structures were extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​

Nodes

• Component Input3 ×
• Component Output3 ×
• Row Filter3 ×
• Tile View (JavaScript)3 ×
• Color Manager2 ×
• Column Resorter2 ×
• Bit Vector Distances1 ×
• Column Filter1 ×
• Duplicate Row Filter1 ×
• Excel Reader1 ×
• GroupBy1 ×
• Hierarchical Cluster Assigner (JavaScript)1 ×
• Hierarchical Clustering (DistMatrix)1 ×
• Image View1 ×
• Molecule Type Cast1 ×
• Parallel Coordinates Plot (JavaScript)1 ×
• RDKit Canon SMILES1 ×
• RDKit Descriptor Calculation1 ×
• RDKit Fingerprint1 ×
• RDKit To Molecule1 ×
• Renderer to Image1 ×
• Table View (JavaScript)1 ×
• Table Writer1 ×

Extensions

• FeatureKNIME Base Chemistry Types & Nodes
• FeatureKNIME Base nodes
• FeatureKNIME Distance Matrix
• FeatureKNIME Excel Support
• FeatureKNIME JavaScript Views
• Show all 9 modules

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