Generate 2D Coordinates

Manipulator

This node (re)computes atom coordinates

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
    Chemical entity with 2D coordinates.

Extension

This node is part of the extension

Indigo KNIME integration

v2.0.0

Short Link

Drag node into KNIME Analytics Platform