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R-group Composition

ChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

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 Ports

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

Output Ports

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Output table that contains composite structure in Marvin format.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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Developers

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