Canonical 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. Type: Data
    Table containing molecules or reactions.

Output Ports

  1. Type: Data
    The same as input, but with a new string column containing canonical SMILES representations.
This node is not known to be contained in any workflow.

Extension

This node is part of the extension

Indigo KNIME integration

 v2.0.0

Short Link

Drag node into KNIME Analytics Platform