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

Popular Predecessors

Popular Successors

Views

This node has no views

Workflows

No workflows found

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.

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:

v5.2

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

Plugin provider: Vernalis Research, UK

Plugin version: 1.36.5.v202312061029

On NodePit since: 2023-12-06

Last update: 2024-04-25

Tags: Streamable

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

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!