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Resonance

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

The Resonance Plugin generates all resonance structures of a molecule. The major contributors of the resonance structures can be calculated separately.

Options

Max. number of structure
Maximize the number of structures to display (decrease calculation time).
Take canonical form
Displays the canonical structure of the molecule.
Take major contributors
Selects the most relevant structures.
Structure column
The structure column.

Input Ports

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Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains resonance structure.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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Developers

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