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01_​Clustering

Keep compounds from patents with at least 20 compounds 15 compounds per patent Note that the Python nodes in this workflow are notessential.They are included because I believe that the figures,though not interactive, are considerably clearer. Look at activity distributions bydocument Visualize compounds Hierarchical clustering K-mediods DBSCAN Read a set ofChEMBL compoundsNode 2Node 3Node 4Node 5Node 6Node 7Node 8Node 9color by documentNode 14Node 15Node 16Node 17Node 26Node 27Node 30Node 31Node 32Node 33Node 34Node 35Generate 2D coordinates for plottingNode 42matplotlibplotmatplotlibplotmatplotlibplotmatplotlibplotNode 60Node 61File Reader(Complex Format) GroupBy Sorter Row Filter ReferenceRow Filter Group Loop Start Row Filter Loop End RDKit Fingerprint Color Manager Hierarchical Clustering(DistMatrix) HierarchicalCluster Assigner RDKit From Molecule Renderer to Image Scatter Plot Color Manager k-Medoids Color Manager Scatter Plot DBSCAN Color Manager Scatter Plot MDS (DistMatrix) Distance MatrixCalculate plot compounds Python View Python View Python View Python View Math Formula Violin Plot(Plotly) Keep compounds from patents with at least 20 compounds 15 compounds per patent Note that the Python nodes in this workflow are notessential.They are included because I believe that the figures,though not interactive, are considerably clearer. Look at activity distributions bydocument Visualize compounds Hierarchical clustering K-mediods DBSCAN Read a set ofChEMBL compoundsNode 2Node 3Node 4Node 5Node 6Node 7Node 8Node 9color by documentNode 14Node 15Node 16Node 17Node 26Node 27Node 30Node 31Node 32Node 33Node 34Node 35Generate 2D coordinates for plottingNode 42matplotlibplotmatplotlibplotmatplotlibplotmatplotlibplotNode 60Node 61File Reader(Complex Format) GroupBy Sorter Row Filter ReferenceRow Filter Group Loop Start Row Filter Loop End RDKit Fingerprint Color Manager Hierarchical Clustering(DistMatrix) HierarchicalCluster Assigner RDKit From Molecule Renderer to Image Scatter Plot Color Manager k-Medoids Color Manager Scatter Plot DBSCAN Color Manager Scatter Plot MDS (DistMatrix) Distance MatrixCalculate plot compounds Python View Python View Python View Python View Math Formula Violin Plot(Plotly)

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Created by: glandrum
Created at: 2021-08-25
On NodePit since: 2021-10-20
Last update: 2024-04-24
Created with KNIME version: v4.4.1

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