Speedy SMILES Charge Count

This node returns the charge count(s) of a SMILES Cell.

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com

Options

Select SMILES column: The SMILES column, containing molecules
Total Positive Charge: Count the total number of Positive Charges (e.g [Fe2+] = 2, [Li+] = 1 etc.)
Total Negative Charge: Count the total number of Negative Charges (e.g. [Cl-] = 1, [O2-] = 2 etc.)
Total Net Charge: Count the net charge (i.e. the overall charge, Positive charges - Negative charges; [Li+].[O-] will return 0)
Total Gross Charge: Count the total number of charges (i.e. Positive charges + Negative charges; [Li+].[O-] will return 2)
Biggest Positive Charge: Get the charge of the most positively charged atom
Biggest Negative Charge: Get the magnitude of the charge of the most negatively charged atom
Biggest Absolute Charge: Get the magnitude of the charge of the most charged atom

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To use this node in KNIME, install the extension Vernalis KNIME Nodes from the below update site following our NodePit Product and Node Installation Guide:

v5.4

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

Plugin provider: Vernalis Research, UK

Plugin version: 1.37.0.v202412091759

On NodePit since: 2024-12-06

Last update: 2024-12-20

Tags: Streamable

KNIME versions: v5.4, 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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