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Speedy SMILES Invert Stereochemistry

Community NodesVernalisSpeedy SMILESManipulationsStreamable
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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

Node details

Input ports
  1. Type: Table
    SMILES Cells
    Input Table containing a SMILES Column
Output ports
  1. Type: Table
    Inverted stereochemistry
    Invert stereoisomers

Extension

The Speedy SMILES Invert Stereochemistry node is part of this extension:

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Related workflows & nodes

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