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Speedy SMILES Dummy Atom Isotope to Atom Class Label

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.30.2.v202106181332 by Vernalis (R&D), UK

This node moves dummy atom isotope labels to atom classes. Where an atom class is already present, the atom is left unchanged. e.g. [3*] is converted to [*:3], but [3*:1] is left unchanged.

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 dummy atoms labelled by isotope

Output Ports

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SMILES dummy atoms labelled by atom class

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.4

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Developers

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