NodeCanonical SMILES

Other

This node takes a table containing a column with molecules or reactions as a target and append new column with these objects in canonical SMILES format (string representation).

Supported types:

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

The node is based on the Indigo cheminformatics toolkit.

Input ports
  1. Input data Type: Data
    Table containing molecules or reactions.
Output ports
  1. Output data Type: Data
    The same as input, but with a new string column containing canonical SMILES representations.