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Speedy SMILES Replace Dummy Atom

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.29.0.v202102191243 by Vernalis (R&D), UK

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


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

SMILES with dummy atoms

Output Ports

SMILES with dummy atoms replaced

Best Friends (Incoming)

Best Friends (Outgoing)


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A zipped version of the software site can be downloaded here.

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