Resonance

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

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

Output Ports

: Output table that contains resonance structure.

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Installation

To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.4

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

Plugin provider: Infocom Corporation

Plugin version: 4.7.0.v240300

On NodePit since: 2024-12-06

Last update: 2024-12-17

Tags: Streamable

KNIME versions: v5.4, v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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