Valence Checker

Other

This node accepts a table with structures and divides it into two sets, one with structures that have correct valencies on atoms, and the other with valence errors.

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
    Valid structures are copied as is.
  2. Type: Data
    Invalid structures are supplied with an error message.
  3. Type: Data
    Invalid input data (like missing cells or unconvertible into indigo data). Rows are exactly the same as input.

Extension

This node is part of the extension

Indigo KNIME integration

v2.0.0

Short Link

Drag node into KNIME Analytics Platform