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

Icon
Input Table containing a SMILES Column

Output Ports

Icon
Invert stereoisomers

Views

This node has no views

Workflows

  • No workflows found

Links

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.