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Replace a section of a molecule using Spark

Input data Search for Bioisosteric ReplacementsStarter moleculeOptional proteinReplace the selected regionof the starter molecule with fragmentsfrom Spark 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 Bioisosteric ReplacementsStarter moleculeOptional proteinReplace the selected regionof the starter molecule with fragmentsfrom Spark 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:

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

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