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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​

03_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​
Duplicate Row Filter
Renderer to Image
RDKit Descriptor Calculation
Row Filter (deprecated)
Pick interesting cluster
Table Writer (deprecated)
RDKit Canon SMILES
Set cluster threshold
RDKit To Molecule
RDKit Fingerprint
Molecule Type Cast
Column Filter
Pick compounds
Excel Reader
Bit Vector Distances
Hierarchical Clustering (DistMatrix)

Nodes

Extensions

Links

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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: 2024-10-20
Last update: 2026-11-14
Created with KNIME version: v5.3.2
Tags: Hierarchical ClusteringBit Vector DistancesMolecule DescriptorsInteractive SelectionChemistryLife SciencesEducation

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