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Substructure 1-2

Substructure Search

Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters.

[Requires: Canvas]

Substructure Search: Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters.[Requires: Canvas]No rule violatedCompounds that don´t pass all the filtersInput a SMILESeg PhOSMARTSeg alpha substituted phenolsCompounds that match the queryCompounds that match the queryEither of the queriesSeveral SMARTS Compounds that match the querySketch the queryThe Marvin node is available for freeon the KNIME update siteCompounds that match the querySet of structures to screen%file%%file%REOS Filter Table Viewer Table Creator Substructure Search Substructure Search Table Creator Table Viewer Table Viewer Substructure Search Table Creator Table Viewer MISSINGMarvinSketch Substructure Search Table Viewer Molecule Reader(to MAE) Molecule Writer(from MAE) Substructure Search: Search a set of structures against a sketched query molecule or SMARTS patterns. Report the compounds that don't pass all the REOS filters.[Requires: Canvas]No rule violatedCompounds that don´t pass all the filtersInput a SMILESeg PhOSMARTSeg alpha substituted phenolsCompounds that match the queryCompounds that match the queryEither of the queriesSeveral SMARTS Compounds that match the querySketch the queryThe Marvin node is available for freeon the KNIME update siteCompounds that match the querySet of structures to screen%file%%file%REOS Filter Table Viewer Table Creator Substructure Search Substructure Search Table Creator Table Viewer Table Viewer Substructure Search Table Creator Table Viewer MISSINGMarvinSketch Substructure Search Table Viewer Molecule Reader(to MAE) Molecule Writer(from MAE)

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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: 2020-08-12
Last update: 2024-11-18
Created with KNIME version: v4.1.0
Tags: CheminformaticsCanvas

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