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Substructure 1

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 filtersSketch the queryThe Marvin node is available for freeon the KNIME update siteCompounds that match the queryStructure fileHitsSet of structures to screenREOS Filter Table Viewer MarvinSketch Substructure Search Table Viewer Molecule Writer(from MAE) Molecule Reader(to 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 filtersSketch the queryThe Marvin node is available for freeon the KNIME update siteCompounds that match the queryStructure fileHitsSet of structures to screenREOS Filter Table Viewer MarvinSketch Substructure Search Table Viewer Molecule Writer(from MAE) Molecule Reader(to 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: v4.1.1
Tags: CheminformaticsCanvas

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