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Database substructure search

Substructure search dashboard

This workflow demonstrates how to do substructure search on a molecule database in the KNIME webportal. The first step is the login to the database, and the substructure for which we are looking can be either entered as SMILES or be drawn or modified in the interactive sketcher. The resulting molecules containing the desored substructure are depicted as atile view.

Connect to SQLiteRead from tablegive substructure as a stringAdd SMARTS to create a substructuresearchDraw or modify input substructureSQLite Connector DB Query Reader Download file RDKit Canon SMILES Tile view ofcompounds SMILES input Molecule Type Cast RDKit DescriptorCalculation Renderer to Image RDKit SubstructureFilter RDKit MoleculeHighlighting Sketcher Connect to SQLiteRead from tablegive substructure as a stringAdd SMARTS to create a substructuresearchDraw or modify input substructureSQLite Connector DB Query Reader Download file RDKit Canon SMILES Tile view ofcompounds SMILES input Molecule Type Cast RDKit DescriptorCalculation Renderer to Image RDKit SubstructureFilter RDKit MoleculeHighlighting Sketcher

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Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: glandrum
Created at: 2015-02-07
On NodePit since: 2023-09-12
Last update: 2026-01-18
Created with KNIME version: v4.7.7
Tags: Life ScienceCheminformaticsWebportal

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