Speedy SMILES Invert Stereochemistry

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

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