Icon

Clustering 1

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 metricAnalyze variouscluster levelsKelley penalty vs. cluster levelsKelley penaltyAll cluster level statisticsKelley penalty for the first 200 cluster levelsKelley penalty1312 ASDI fragmentsCanvas FingerprintGeneration GeneratePairwise Matrix HierarchicalClustering Report Line Plot (local) Column Filter Line Plot (local) Row Filter Line Plot (local) Column Filter Smiles Reader 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]Molprint2DTanimoto metricAnalyze variouscluster levelsKelley penalty vs. cluster levelsKelley penaltyAll cluster level statisticsKelley penalty for the first 200 cluster levelsKelley penalty1312 ASDI fragmentsCanvas FingerprintGeneration GeneratePairwise Matrix HierarchicalClustering Report Line Plot (local) Column Filter Line Plot (local) Row Filter Line Plot (local) Column Filter Smiles Reader 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: v4.1.3
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!