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]
Workflow
Cluster by Fingerprint
Used extensions & nodes
Created with KNIME Analytics Platform version 4.1.3 Note: Not all extensions may be displayed.
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Schrödinger
Version 21.1.135
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