RDKit Calculate Charges

Calculates Gasteiger charges for all atoms of a molecule. The charges are computed using an iterative procedure presented in J. Gasteiger, M. Marseli: Iterative Equalization of Orbital Electronegativity - A Rapid Access to Atomic Charges, Tetrahedron Vol 36 p3219 1980

Options

RDKit Mol column
The input column with RDKit Molecules.
New column name
The name of the new column, which will contain the calculation results.

Input Ports

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Input table with RDKit Molecules

Output Ports

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Table with calculated Gasteiger charges

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Installation

To use this node in KNIME, install the extension RDKit Nodes Tests 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: Novartis
Plugin version: 5.0.0.v202407311957
On NodePit since: 2024-09-28
Last update: 2024-11-20
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, v3.7, v3.6

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