Dearomatizer

Manipulator

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.

Input Ports

  1. Type: Data
    Table containing molecule or reaction structures.

Output Ports

  1. Type: Data
    The same as input, with dearomatized structures

Extension

This node is part of the extension

Indigo KNIME integration

v2.0.0

Short Link

Drag node into KNIME Analytics Platform