Speedy SMILES De-salt

This node desalts SMILES strings by splitting into their individual components and counting the number of heavy atoms in each component. The component(s) with the most heavy atoms (HAC) are kept. In the event of more the 1 component having the same HAC, then the behaviour depends on the Tie-break settings

NB This is a crude but fast algorithm. Certain cases (e.g. 'C1.C1') may give erroneous results. Such cases can be detected using the 'Speedy SMILES Remove Broken Bonds' filter or splitter node

This node was developed by Vernalis Research . For feedback and more information, please contact knime@vernalis.com

Options

Column Settings

Select SMILES column
The SMILES column, containing molecules
Remove input column
If ticked, the input SMILES column will be removed from the output table

Tie-break behaviour

Keep only 1st unique component
If checked, then only a single SMILES component will be kept in the case of more than 1 component having the same highest HAC. The selection will be arbitrarily the first entry in the internal storage (which may not be the first encountered in the string). Otherwise, all the tied components will be returned in a collection cell.
Keep the longest SMILES String
If only keeping 1 component, if this option is checked, then the longest SMILES String will be kept in the event of more than 1 component having the same highest HAC.

Input Ports

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Input Table containing a SMILES Column

Output Ports

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Input Table with de-salted, single-component SMILES cells

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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:

v5.3

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

Plugin provider: Vernalis Research, UK
Plugin version: 1.36.7.v202405281205
On NodePit since: 2024-07-11
Last update: 2024-11-21
Tags: Streamable
KNIME versions: 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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