In the last snippet we have shown how to align molecules according to drawn SMARTS. This works fine just like this in some cases, but especially for structures involving aromaticity it fails. In this workflow snippet we will show how to generate sanitized query SMARTS using two RDKit nodes. We configure the sanitization of the "drawn" SMARTS in the advanced tab of the RDKit from Molecule node. To compare the sanitized and the unsanitized SMARTS, check the output of the RDKit to Molecule node. Right-click on the column headers, and change the renderer to String.Rrecognize how the sanitized SMARTS allows double-bonds at any position. Required extension: RDKit
Used extensions & nodes
Created with KNIME Analytics Platform version 4.4.0
By using or downloading the workflow, you agree to our terms and conditions.
Discussions are currently not available, please try again later.