Speedy SMILES Organic Subset Molecules Filter

This node removes rows with molecules containing non-organic subset elements (C, N, O, S, P, B, F, Cl, Br, I, H, and the pseudo element symbols D and T for 2-H and 3-H respectively)

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. molecule containing non-organic subset elements) will be kept, otherwise they will be discarded
Keep any atoms ('*'): If this option is selected, the SMILES 'any atom', '*' will be treated as an organic subset atom and kept

Input Ports

: Input Table containing a SMILES Column

Output Ports

: Only rows with only a single component

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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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