Canonical SMILES

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. Type: Table
   Input data
   Table containing molecules or reactions.

Output ports

1. Type: Table
   Output data
   The same as input, but with a new string column containing canonical SMILES representations.