Orbital Electronegativity

Partial charge distribution of the molecule is governed by the orbital electronegativity (orbital EN) of the atoms in the molecule. The Orbital Electronegativity Plugin is able to calculate the orbital EN values of atoms in a molecule.

Options

Type
Setting the type of the calculation (sigma charge or pi electronegativity components).
Take resonant structures
The average of the charge of the resonant srtuctures will be calculated.
Take major microspecies
The electronegativity of major the microspecies at the given pH is calculated.
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 orbital electronegativity.

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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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