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Speedy SMILES Dummy Atom Atom Class to Isotope Label

Community Nodes Vernalis Speedy SMILES Manipulations Streamable
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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

Node details

Input ports
  1. Type: Table
    SMILES
    SMILES dummy atoms labelled by atom class
Output ports
  1. Type: Table
    SMILES with Isotope Labels
    SMILES dummy atoms labelled by isotope

Extension

The Speedy SMILES Dummy Atom Atom Class to Isotope Label node is part of this extension: