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MolFragmenter

MolFragmenter is a fast and simple method by fragmenting along functional groups but not destroying them, so no rules, no labelling is needed. This method can help to estimate toxicity of the molecules.

Options

The maximal count of CCQ bonds in fragments: Sets the maximal count of CCQ bonds in fragments to be created.
Set fragment cut aromatic CCQ bonds too: If checked, fragmenter will cut aromatic CCQ bonds too.
Set fragment cut CCQ bonds in aliphatic rings: If checked, fragmenter will cut CCQ bonds in aliphatic rings.
Set output molecules have all explicit hydrogens: If checked, output molecules will have all explicit hydrogens.
Structure column: The structure column.

Input Ports

: Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

: Output table that contains fragments structure in Marvin format.

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Installation

To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:

v4.2

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

Plugin provider: Infocom Corporation

Plugin version: 4.0.0.v192100

On NodePit since: 2020-07-13

Last update: 2024-04-14

Tags: Streamable

KNIME versions: From v4.0 to v4.2

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