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Clustering 1-4

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]Molprint2DTanimoto metricUse Kelley criterion%file%N representative compounds per clusterMerge SMILES with resultsList of all compounds in clustersExtract representative compoundsCluster representativesThe structure closest to the centroid is assumed to be representativeRepresentatives[configurable] 1312 ASDI fragments%file%Canvas FingerprintGeneration GeneratePairwise Matrix HierarchicalClustering CSV Writer Table Viewer Lookup andAdd Columns Table Viewer Row Filter Table Viewer Column Filter Column Resorter Smiles Reader 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]Molprint2DTanimoto metricUse Kelley criterion%file%N representative compounds per clusterMerge SMILES with resultsList of all compounds in clustersExtract representative compoundsCluster representativesThe structure closest to the centroid is assumed to be representativeRepresentatives[configurable] 1312 ASDI fragments%file%Canvas FingerprintGeneration GeneratePairwise Matrix HierarchicalClustering CSV Writer Table Viewer Lookup andAdd Columns Table Viewer Row Filter Table Viewer Column Filter Column Resorter Smiles Reader

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

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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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