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Speedy SMILES Charge Count

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.27.2.v202010191232 by Vernalis (R&D), UK

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

Input Ports

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Input Table containing a SMILES Column

Output Ports

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Charge counts

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Vernalis KNIME Nodes 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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