Speedy SMILES Enumerate Stereoisomers

This node enumerates all possible options of all explicitly defined stereocentres. Where '@' or '@@' has been used as shorthand for OH1, OH2, TB1 or TB2, they will only be enumerated as the partial set ['@'.'@@']

The node has been re-written to avoid memory overflow errors in the original version when large numbers of isomers where being enumerated. However, enumeration of large numbers of isomers can take a very large amount of time. Users are strongly recommended to filter input tables after using the 'Speedy SMILES Possible Stereoisomer Count' node.

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com


Select SMILES column
The SMILES column, containing molecules

Input Ports

Input Table containing a SMILES Column

Output Ports

Enumerated stereoisomers


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