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Speedy SMILES Clean '.' non-bonds

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.27.0.v202008190633 by Vernalis (R&D), UK

This node moves cleans leading and trailing '.' non-bond characters, and treating multiple contiguous '.' characters as a single '.', e.g. '.C..C#N.' will become 'C.C#N'. These alternative are accepted by some parsers but not others, when in a 'relaxed' mode

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 '.' non-bonds 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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