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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

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