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Clustering 1-3

Cluster by Fingerprint

Cluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automatically the optimum number of clusters based on the Kelley penalty. Select diverse representatives per cluster.

[Requires: Canvas]

Cluster by Fingerprint: Cluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automatically the optimum number of clusters based on the Kelley penalty. Select diverserepresentatives per cluster.[Requires: Canvas] This illustrates how to use a flow variable. The clustering level can be selected directly by the Kelley criterion in the Hierarchical clustering node. Merge SMILES with resultsMolprint2DTanimoto metricGenerate the optimum number of clustersAnalyze various cluster levelsList of all compounds in clustersKelley penaltyExtract representative compoundsCluster representativesThe structure closest to the centroid is assumed to be representativeMinimumKelley penalty1312 ASDI fragments Lookup andAdd Columns Canvas FingerprintGeneration GeneratePairwise Matrix HierarchicalClustering HierarchicalClustering Report Table Viewer Column Filter Row Filter Table Viewer Column Filter Row Filter Sorter Table Rowto Variable Smiles Reader Column Resorter Cluster by Fingerprint: Cluster structures by fingerprints and inspect the clustering statistics to choose a good number of clusters. Create automatically the optimum number of clusters based on the Kelley penalty. Select diverserepresentatives per cluster.[Requires: Canvas] This illustrates how to use a flow variable. The clustering level can be selected directly by the Kelley criterion in the Hierarchical clustering node. Merge SMILES with resultsMolprint2DTanimoto metricGenerate the optimum number of clustersAnalyze various cluster levelsList of all compounds in clustersKelley penaltyExtract representative compoundsCluster representativesThe structure closest to the centroid is assumed to be representativeMinimumKelley penalty1312 ASDI fragments Lookup andAdd Columns Canvas FingerprintGeneration GeneratePairwise Matrix HierarchicalClustering HierarchicalClustering Report Table Viewer Column Filter Row Filter Table Viewer Column Filter Row Filter Sorter Table Rowto Variable Smiles Reader Column Resorter

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On NodePit since: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.0.1
Tags: CheminformaticsCanvas

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