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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 screen%file%REOS Filter Table Viewer MISSINGMarvinSketch 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 screen%file%REOS Filter Table Viewer MISSINGMarvinSketch 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: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: CheminformaticsCanvas

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