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.

Extension

This node is part of the extension

Indigo KNIME integration

v2.0.0

Short Link

Drag node into KNIME Analytics Platform