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Speedy SMILES Invert Stereochemistry

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.27.0.v202008190633 by Vernalis (R&D), UK

This node inverts explicitly defined tetrahedral or allenyl stereocentres. Where '@' or '@@' has been used as shorthand for OH1, OH2, TB1 or TB2, these will also be exchanged

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
Remove input columns
If checked, then the input column is removed

Input Ports

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Input Table containing a SMILES Column

Output Ports

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Invert stereoisomers

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:

KNIME 4.2
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