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Clustering 1-4

Workflow

Cluster by Fingerprint:
[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 theKelley penalty. Select diverse representatives per cluster.[Version: 2.7] [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 theKelley penalty. Select diverse representatives per cluster.[Version: 2.7] [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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Nodes

Clustering 1-4 consists of the following 32 nodes(s):

Plugins

Clustering 1-4 contains nodes provided by the following 3 plugin(s):