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Speedy SMILES Convert D / T Pseudoatoms to Hydrogen Isotopes

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.20.5.v201908130849 by Vernalis (R&D), UK

This node moves converts the D and T pseudoatoms to 2H and 3H isotopes

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

Input Ports

SMILES

Output Ports

SMILES with D and T replaced with hydrogen isotopes

Installation

To use this node in KNIME, install Vernalis KNIME Nodes from the following update site:

KNIME 4.0
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Developers

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