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Identify_​fragments_​multifragment_​structure

Input SMILES (molecules) Including a loop to do substructurefiltering for all fragments Query Table saying 5 water molecules in there Node 1Node 2Node 4Node 5Node 6Node 7Node 8Node 9Node 10Node 11Node 12Node 13 Table Creator Table Creator RDKit MoleculeExtractor RDKit MoleculeSubstructure Filter Chunk Loop Start RowID Loop End GroupBy Split CollectionColumn Column Rename RDKit Add Hs RDKit Add Hs Input SMILES (molecules) Including a loop to do substructurefiltering for all fragments Query Table saying 5 water molecules in there Node 1Node 2Node 4Node 5Node 6Node 7Node 8Node 9Node 10Node 11Node 12Node 13Table Creator Table Creator RDKit MoleculeExtractor RDKit MoleculeSubstructure Filter Chunk Loop Start RowID Loop End GroupBy Split CollectionColumn Column Rename RDKit Add Hs RDKit Add Hs

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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: 2020-11-10
On NodePit since: 2020-11-10
Last update: 2024-12-26
Created with KNIME version: v4.2.3

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