R-group Composition

R-group composition creates Rgroup structure from a central structure - scaffold - and ligands.

Options

Scaffold structure column: The scaffold structure column.
Rgroup structure columns: The rgroup structure columns.
Scaffold modification: Modify scaffold structure by setting the option.
Filter out duplicate structures on each rgroup set: Filter out duplicate structures on each rgroup set.
Add selected rgroup structures to all rgroup set: Add selected rgroup structures to all rgroup set.
Composite molecule based on: Composite molecule based on scaffold, or rgroup structure.

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

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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:

v5.4

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

Plugin provider: Infocom Corporation

Plugin version: 4.7.0.v240300

On NodePit since: 2024-12-06

Last update: 2024-12-21

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

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