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Highlight substructure

Highlight the substructure in the input structures. Only the substructure query is reported if it isn't found.

[21.4.1]
See more details on https://kni.me/w/57Efk0G-NdQwet-V

This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport. Changelog:21.4.1 - New Input(s): LiveReport Compound structure columnOutput column(s) in the LiveReport:- Image of the compound structure with the substructurehighlighted- 2D view of the Smiles or smarts used as query Compound structures from the LiveReportCompound structure input protocolLiveDesignAdd SMARTS to create a substructuresearch RDkit As smarts RDKit(supports smarts)DisabledCommandOutput Region%input_quoted% Compound structure input protocol by Molecule nameRight joinsmilesRemove quotesSDF Reader Upload asLiveDesign Model CredentialsConfiguration RDKit SubstructureFilter RDKit MoleculeHighlighting Renderer to Image Column Filter Molecule Type Cast Renderer to Image Config Table Viewer Table Viewer Testing StringConfiguration CASE Switch Data(Start) (deprecated) Upload asLiveDesign Protocol SMILES to SMARTS Joiner (deprecated) Variable toTable Column Column Rename String Manipulation(Variable) This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport. Changelog:21.4.1 - New Input(s): LiveReport Compound structure columnOutput column(s) in the LiveReport:- Image of the compound structure with the substructurehighlighted- 2D view of the Smiles or smarts used as query Compound structures from the LiveReportCompound structure input protocolLiveDesignAdd SMARTS to create a substructuresearch RDkit As smarts RDKit(supports smarts)DisabledCommandOutput Region%input_quoted% Compound structure input protocol by Molecule nameRight joinsmilesRemove quotesSDF Reader Upload asLiveDesign Model CredentialsConfiguration RDKit SubstructureFilter RDKit MoleculeHighlighting Renderer to Image Column Filter Molecule Type Cast Renderer to Image Config Table Viewer Table Viewer Testing StringConfiguration CASE Switch Data(Start) (deprecated) Upload asLiveDesign Protocol SMILES to SMARTS Joiner (deprecated) Variable toTable Column Column Rename String Manipulation(Variable)

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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: jcmozzic
Created at: 2020-01-31
On NodePit since: 2022-11-16
Last update: 2024-04-27
Created with KNIME version: v4.5.1
Tags: LiveDesignQikPropLigPrepSchrodinger

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