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3.5_​Enumeration_​Filter

Reagent preparation Intermediate preparation Enumeration Filtering 50 primary aminesSalt removalNH2 => NHAu2D coordinateArClSMILESCl => AgConnect C-N50 products2D coordinateAll 50 passed SDF Reader RDKit Salt Stripper RDKit One ComponentReaction RDKit GenerateCoords Table Creator Molecule Type Cast RDKit To Molecule RDKit One ComponentReaction RDKit Two ComponentReaction RDKit GenerateCoords DruglikeFilter Reagent preparation Intermediate preparation Enumeration Filtering 50 primary aminesSalt removalNH2 => NHAu2D coordinateArClSMILESCl => AgConnect C-N50 products2D coordinateAll 50 passed SDF Reader RDKit Salt Stripper RDKit One ComponentReaction RDKit GenerateCoords Table Creator Molecule Type Cast RDKit To Molecule RDKit One ComponentReaction RDKit Two ComponentReaction RDKit GenerateCoords DruglikeFilter

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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: a1034818
Created at: 2022-08-17
On NodePit since: 2022-10-12
Last update: 2024-04-20
Created with KNIME version: v4.6.1

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