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Major Microspecies

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

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

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

Output Ports

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Output table that contains major microspecies.

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Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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Developers

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