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Dearomatizer

This node converts one of the incoming columns with chemical structures into the Kekule form. The new column is appended to the input table or replaces an old target column.

Supported types:

  • Molecule: String, SDF, Smiles, CML, Mol, InChI
  • Reaction: String, RXN, SMILES

The node is based on the Indigo cheminformatics toolkit.

Node details

Input ports
  1. Type: Table
    Input structures
    Table containing molecule or reaction structures.
Output ports
  1. Type: Table
    Dearomatized structures
    The same as input, with dearomatized structures

Extension

The Dearomatizer node is part of this extension: