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02_​Clustering

03_Clustering

This exercise shows how to perform hierarchical clustering using molecule fingerprints and create an interactive view to pick interesting clusters. Chemical structures were extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​

02_ClusteringThis exercise shows how to perform hierarchical clustering based on molecular fingerprints and create an interactive view to pick interesting clusters. Chemical structures are extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​ Node 3Node 6Node 7Node 14Node 15Node 16Node 30Node 44Node 45Node 46Node 47Node 48 DuplicateRow Filter RDKit DescriptorCalculation Row Filter Pick compounds RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) RDKit Canon SMILES Set clusterthreshold Column Filter Table Reader Table Writer RDKit Moleculeto SVG RDKit From Molecule Pick interestingcluster 02_ClusteringThis exercise shows how to perform hierarchical clustering based on molecular fingerprints and create an interactive view to pick interesting clusters. Chemical structures are extracted from this publication: https://doi.org/10.1021/acs.jmedchem.9b01658​ Node 3Node 6Node 7Node 14Node 15Node 16Node 30Node 44Node 45Node 46Node 47Node 48 DuplicateRow Filter RDKit DescriptorCalculation Row Filter Pick compounds RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) RDKit Canon SMILES Set clusterthreshold Column Filter Table Reader Table Writer RDKit Moleculeto SVG RDKit From Molecule Pick interestingcluster

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

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Created by: glandrum
Created at: 2020-05-19
On NodePit since: 2024-01-14
Last update: 2024-12-21
Created with KNIME version: v4.6.0
Tags: Hierarchical ClusteringBit Vector DistancesMolecule DescriptorsInteractive SelectionChemistryLife SciencesEducation

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