Speedy SMILES Replace Dummy Atom

This node replaces dummy atoms with an alternative supplied element symbol. No validation of the element symbol is carried out beyond removing surrounding '[' and ']' characters, which will be reapplied if the dummy atom is not surround with '[' and ']', and the replacement is not an organic subset atom. An empty string is not a valid replacement

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
Dummy Atom Replacement
The replacement text

Input Ports

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SMILES with dummy atoms

Output Ports

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SMILES with dummy atoms replaced

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