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Markush_​from_​document

Read data and remove duplicates Pick relevant compounds Use clustering to identify key compounds Find Markush structure and enumerate missing compounds Use LibraryMCS to identify key compounds Find Markush structure and enumerate missing compounds For the demo, I used the PDF associated with this open-access J. Med. Chem. article:https://doi.org/10.1021/acs.jmedchem.9b01658 Find cluster MCSFind compounds withthe scaffoldcanonicalsmilesRemove moleculeswe've seen beforefind copounds withthe scaffoldcanonicalsmilesRemove moleculeswe've seen beforeNode 51 Document Extractor AdvancedMolConverter DuplicateRow Filter Color Manager Renderer to Image RDKit DescriptorCalculation Row Filter Pick compounds LibraryMCS RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) Pick cluster RDKit MCS RDKit MoleculeSubstructure Filter Standardizer Column Filter Markush Composer Markush Enumeration AdvancedMolConverter ReferenceRow Filter Pick scaffold MolSearch Markush Enumeration Markush Composer AdvancedMolConverter ReferenceRow Filter Preprocessing DuplicateRow Filter DuplicateRow Filter Read data and remove duplicates Pick relevant compounds Use clustering to identify key compounds Find Markush structure and enumerate missing compounds Use LibraryMCS to identify key compounds Find Markush structure and enumerate missing compounds For the demo, I used the PDF associated with this open-access J. Med. Chem. article:https://doi.org/10.1021/acs.jmedchem.9b01658 Find cluster MCSFind compounds withthe scaffoldcanonicalsmilesRemove moleculeswe've seen beforefind copounds withthe scaffoldcanonicalsmilesRemove moleculeswe've seen beforeNode 51 Document Extractor AdvancedMolConverter DuplicateRow Filter Color Manager Renderer to Image RDKit DescriptorCalculation Row Filter Pick compounds LibraryMCS RDKit Fingerprint Bit VectorDistances Hierarchical Clustering(DistMatrix) Pick cluster RDKit MCS RDKit MoleculeSubstructure Filter Standardizer Column Filter Markush Composer Markush Enumeration AdvancedMolConverter ReferenceRow Filter Pick scaffold MolSearch Markush Enumeration Markush Composer AdvancedMolConverter ReferenceRow Filter Preprocessing DuplicateRow Filter DuplicateRow Filter

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Created by: glandrum
Created at: 2020-05-19
On NodePit since: 2021-03-07
Last update: 2024-11-18
Created with KNIME version: v4.1.3

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