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Symmetry

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.

Options

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

Input Ports

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Table containing molecular structures

Output Ports

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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)

Installation

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

KNIME 4.3

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

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Developers

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