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Similarity Search Between 2 Groups of Molecules

Group 1Group 2ECFP4ECFP4Matrix outputTanimoto scorefilterGroup 1Group 2ECFP4ECFP4MaximumoutputTanimoto scorefilterTable Creator Table Creator Fingerprints Fingerprints FingerprintSimilarity Ungroup RowID String Manipulation Cell Splitter Table Manipulator Joiner Row Filter Table Creator Table Creator Fingerprints Fingerprints FingerprintSimilarity Joiner Row Filter RDKit FindMurcko Scaffolds RDKit FindMurcko Scaffolds RDKit FindMurcko Scaffolds RDKit FindMurcko Scaffolds Table Manipulator Group 1Group 2ECFP4ECFP4Matrix outputTanimoto scorefilterGroup 1Group 2ECFP4ECFP4MaximumoutputTanimoto scorefilterTable Creator Table Creator Fingerprints Fingerprints FingerprintSimilarity Ungroup RowID String Manipulation Cell Splitter Table Manipulator Joiner Row Filter Table Creator Table Creator Fingerprints Fingerprints FingerprintSimilarity Joiner Row Filter RDKit FindMurcko Scaffolds RDKit FindMurcko Scaffolds RDKit FindMurcko Scaffolds RDKit FindMurcko Scaffolds Table Manipulator

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

Download Workflow
Created by: Loic
Created at: 2021-08-02
On NodePit since: 2021-09-12
Last update: 2024-11-21
Created with KNIME version: v4.4.0

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