Molecule Properties

Create new columns holding molecular properties, computed for each structure. The computations are based on the Indigo toolkit and include number of heavy atoms, molecular weight, number of aromatic atoms, and others.

Supported types:

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

The node is based on the Indigo cheminformatics toolkit.

Input ports

1. Type: Table
   Input data
   Table containing molecule structures.

Output ports

1. Type: Table
   Output data
   As input but with additional columns (one for each calculated property).
2. Type: Table
   Invalid data
   Rows with invalid data: data cannot be translated into Indigo object.