0 ×


KNIME CDK Integration version 1.5.700.v202006231106 by KNIME GmbH, Konstanz and EMBL-EBI, Cambridge

This node calculates the partition of heavy atoms in a CDK molecule into equivalent classes. The definition of equivalent classes is purely topological and the algorithm is derived from the algorithm by Hu, C.Y. and Xu, L., Algorithm for computer perception of topological symmetry, Analytical Chimica Acta, 1994, 295:127.

The node processes connected molecules only.


Column with molecules
Select the column containing the molecular structure
Visualization only
Display the visual representation of the partitioning

Input Ports

Table containing molecular structures

Output Ports

As input but with new rows for each atom in the CDK molecule for which the signatures were calculated or just the visual representation of the partitioning if option selected

Best Friends (Incoming)

Best Friends (Outgoing)


To use this node in KNIME, install KNIME-CDK from the following update site:


A zipped version of the software site can be downloaded here.

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.


You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.