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Speedy SMILES Convert Hydrogen Isotopes to D / T Pseudoatoms

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.27.2.v202010191232 by Vernalis (R&D), UK

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

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

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SMILES

Output Ports

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SMILES with 2H and 3H replaced with D and T

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.2
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Developers

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