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.
Workflow
Substructure search dashboard
External resources
Used extensions & nodes
Created with KNIME Analytics Platform version 4.7.7
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