Speedy SMILES Invert Stereochemistry

Manipulator

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

Input Ports

  1. Type: Data Input Table containing a SMILES Column

Output Ports

  1. Type: Data Invert stereoisomers

Find here

Community Nodes > Vernalis > Speedy SMILES > Manipulations

Make sure to have this extension installed:

Vernalis KNIME Nodes

Update site for KNIME Analytics Platform 3.7:
KNIME Community Contributions (3.7)

How to install extensions