Icon

Clustering 1-2

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]Merge SMILES with resultsMolprint2DTanimoto metric20 clusters,same linkage methodAnalyze variouscluster levelsList of all compounds in clustersKelley penalty vs. cluster levelsKelley penaltyExtract representative compoundsCluster representativesThe structure closest to the centroid is assumed to be representativeCluster varianceSort by clusterKelley penalty for the first 200 cluster levelsKelley penaltyCluster compositionThe structure closest to the centroid is assumed to be representative1312 ASDI fragments Lookup andAdd Columns Canvas FingerprintGeneration GeneratePairwise Matrix HierarchicalClustering HierarchicalClustering Report Table Viewer Line Plot (local) Column Filter Row Filter Table Viewer Column Filter GroupBy Sorter Row Filter Line Plot (local) Column Filter Table Viewer Smiles Reader Column Resorter RowID 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]Merge SMILES with resultsMolprint2DTanimoto metric20 clusters,same linkage methodAnalyze variouscluster levelsList of all compounds in clustersKelley penalty vs. cluster levelsKelley penaltyExtract representative compoundsCluster representativesThe structure closest to the centroid is assumed to be representativeCluster varianceSort by clusterKelley penalty for the first 200 cluster levelsKelley penaltyCluster compositionThe structure closest to the centroid is assumed to be representative1312 ASDI fragments Lookup andAdd Columns Canvas FingerprintGeneration GeneratePairwise Matrix HierarchicalClustering HierarchicalClustering Report Table Viewer Line Plot (local) Column Filter Row Filter Table Viewer Column Filter GroupBy Sorter Row Filter Line Plot (local) Column Filter Table Viewer Smiles Reader Column Resorter RowID

Nodes

Extensions

Links

Download

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

Download Workflow
On NodePit since: 2020-08-12
Last update: 2024-11-18
Created with KNIME version: v4.0.1
Tags: CheminformaticsCanvas

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!