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

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

Output Ports

: Output table that contains orbital electronegativity.

Popular Predecessors

Popular Successors

Views

This node has no views

Workflows

No workflows found

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

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:

v5.2

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

Plugin provider: Infocom Corporation

Plugin version: 4.7.0.v240101

On NodePit since: 2023-12-06

Last update: 2024-04-19

Tags: Streamable

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

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!