Speedy SMILES Clean Bonds

This node cleans unecessary bonds:

Single bonds - only retained then they are between two aromatic atoms
Aromatic bonds - all removed

This is to comply with the suggestion in OpenSMILES that these bond types are implicit, and so the only need for them is for an explicit single bond between two aromatic atoms

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

: SMILES

Output Ports

: SMILES with bonds cleaned

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Installation

To use this node in KNIME, install the extension Vernalis KNIME Nodes from the below update site following our NodePit Product and Node Installation Guide:

v5.4

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

Plugin provider: Vernalis Research, UK

Plugin version: 1.37.0.v202412091759

On NodePit since: 2024-12-06

Last update: 2024-12-22

Tags: Streamable

KNIME versions: v5.4, v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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