Speedy SMILES Remove d-block Metal-containing Molecules Splitter

This node removes rows with molecules containing d-block metals

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 not containing d-block metals) will be kept, otherwise they will be discarded

: Only rows with only a single component
: Rows with multiple components, and optionally missing values in the SMILES column

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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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