Charge

The partial charge distribution determines many physico-chemical properties of a molecule, such as ionization constants, reactivity and pharmacophore pattern. The Charge Plugin is able to compute the partial charge value of each atom. Total charge is calculated from sigma and pi charge components, and any of these three charge values can be displayed.

Options

Type
Setting type of the calculus: total charge, sigma charge or pi charge components.
Charges of implicit hydrogens
Gives you in detail the charge increments of the implicit hydrogens.
Take resonant structures
The average of the charge of the resonant structures will be calculated.
Take major microspecies at pH
The charge of the major microspecies present at the given pH.
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 charge.

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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:

v5.3

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

Plugin provider: Infocom Corporation
Plugin version: 4.7.0.v240300
On NodePit since: 2024-07-09
Last update: 2024-11-18
Tags: Streamable
KNIME versions: 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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