Speedy SMILES Dummy Atom Atom Class to Isotope Label

Manipulator

This node moves dummy atom atom classes to isotopes. Where an isotope is already present, or an (illegal!) non-numeric atom class is present, the atom is left unchanged. e.g. [*:3] is converted to [3*], but [3*:1] and [*:a] are left unchanged.

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

Input Ports

  1. Type: Data SMILES dummy atoms labelled by atom class

Output Ports

  1. Type: Data SMILES dummy atoms labelled by isotope

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