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Speedy SMILES Explicit Double Bond Geometry Filter

StreamableVernalis Speedy SMILES extension for KNIME Workbench version 1.28.2.v202101281353 by Vernalis (R&D), UK

This node removes rows which do not contain double bonds with explicit geometry

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
Keep missing values
If checked, then rows containing missing values in the SMILES column are kept, otherwise they are removed
Keep Matches
If checked, then matches (i.e. Molecules with explicit double bond geometry) will be kept, otherwise they will be discarded

Input Ports

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Input Table containing a SMILES Column

Output Ports

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Only rows with one or more explicitly defined double bond geometry

Best Friends (Outgoing)

Installation

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

KNIME 4.3

A zipped version of the software site can be downloaded here.

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Developers

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