NodeInChi

Other

This node takes a table containing a column with molecules as a target and append new column with these objects in InChi format and, if required, with InChiKey representation(both column types are String).

Supported types:

  • Molecule: String, SDF, Smiles, CML, Mol, InChI

The node is based on the Indigo cheminformatics toolkit.

Input Ports

  1. Port Type: Data
    Table containing molecules.

Output Ports

  1. Port Type: Data
    The same as input, but with a new string column containing InChi representations. One more column with corresponding InChiKey representation can be appended as well.