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RDKit Calculate Charges

StreamableRDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR

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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Best Friends (Outgoing)

Installation

To use this node in KNIME, install RDKit KNIME JUnit Test from the following update site:

KNIME 4.2

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

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Developers

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