Speedy SMILES Dummy Atom Isotope to Atom Class Label

This node moves dummy atom isotope labels to atom classes. Where an atom class is already present, the atom is left unchanged. e.g. [3*] is converted to [*:3], but [3*:1] is left unchanged.

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
Remove input columns
If checked, then the input column is removed

Input Ports

SMILES dummy atoms labelled by isotope

Output Ports

SMILES dummy atoms labelled by atom class


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