Icon

01_​Clustering_​Fingerprint_​Similarity

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​

01_Clustering_Fingerprint_SimilarityThis 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​ DuplicateRow Filter Renderer to Image RDKit DescriptorCalculation Row Filter Pick compounds RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) RDKit Canon SMILES Set clusterthreshold Pick interestingcluster Column Filter Table Writer Table Reader 01_Clustering_Fingerprint_SimilarityThis 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​ DuplicateRow Filter Renderer to Image RDKit DescriptorCalculation Row Filter Pick compounds RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) RDKit Canon SMILES Set clusterthreshold Pick interestingcluster Column Filter Table Writer Table Reader

Nodes

Extensions

Links

Download

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

Download Workflow
Created by: glandrum
Created at: 2020-05-19
On NodePit since: 2021-09-13
Last update: 2024-10-03
Created with KNIME version: v4.4.1
Tags: Hierarchical ClusteringBit Vector DistancesMolecule DescriptorsInteractive SelectionChemistryLife SciencesEducation

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

Try NodePit Runner!