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Orbital Electronegativity

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

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.


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

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

Output Ports

Output table that contains orbital electronegativity.

Best Friends (Incoming)

Best Friends (Outgoing)


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


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