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R-group replacement using Spark

Input data Search for R-group replacementsStarter moleculeOptional proteinReplace the selected regionof the starter molecule with fragmentsfrom Spark reagent databases.The databases to search can be selected using the "Configure..." dialog for this node.Select the region of the moleculeto replaceView the molecules containing the replacement fragmentsSDF Reader Mol2 Reader Spark DatabaseSearch Spark FragmentSelector Torch/ForgeMolecule Viewer Input data Search for R-group replacementsStarter moleculeOptional proteinReplace the selected regionof the starter molecule with fragmentsfrom Spark reagent databases.The databases to search can be selected using the "Configure..." dialog for this node.Select the region of the moleculeto replaceView the molecules containing the replacement fragmentsSDF Reader Mol2 Reader Spark DatabaseSearch Spark FragmentSelector Torch/ForgeMolecule Viewer

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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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On NodePit since: 2019-04-26
Last update: 2022-07-28
Created with KNIME version: v3.1.3

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