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Speedy SMILES Clean Isotope Labels

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

This node moves cleans leading zeros from isotope labels. As [0Aa] is not the same as [Aa] (where Aa is any element), if only zeros are present, then last is retained, e.g [001Se] becomes [1Se], [0000H] becomes [0H]

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 leading isotope 0's cleaned

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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