Major Microspecies

The Major Microspecies Plugin determines the major (de)protonated form of the molecule at a specified pH. The output of the plugin is the major microspecies displayed in 2D.

Options

at pH: Sets the pH for the calculation.
Take major tautomeric form: If tautomeric forms are more likely to occur, the major one is used to calculate the microspecies.
Structure column: The structure column.

Input Ports

: Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

: Output table that contains major microspecies.

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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: 2024-11-21

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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