Molecule Properties – KNIME Hub

Node / Other

Molecule Properties

Community Nodes Indigo 2 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.

Node details

Ports Options Views

Input ports

Type: Table

Input data

Table containing molecule structures.

Output ports

Type: Table

Output data

As input but with additional columns (one for each calculated property).
Type: Table

Invalid data

Rows with invalid data: data cannot be translated into Indigo object.

Extension

The Molecule Properties node is part of this extension:

Go to item