R-Group Decomposer

This node performs R-Group decomposition of a given collection of structures, using a scaffold that is common for these structures.

Supported types:

The node is based on the Indigo cheminformatics toolkit.

Options

Target molecule column: Column that contains molecule structures.
Scaffold column: Column that contains the scaffold (query molecule).
R-Group column prefix: Each of the new R-group columns will be named with this prefix + number (1,2,3,..).
Aromatize: Aromatize input molecules.
Input type: Treat input as: a molecule
Treat X as pseudoatom: Treat the "X" atoms in Molfiles as pseudoatoms, not as "any halogen" query atoms.
Ignore stereochemistry errors: Ignore incorrectly specified stereochemistry on input structures, rather than sending the structures with stereochemistry errors to the "invalid molecules" table.
Treat input scaffold string as SMARTS: Treat input string to create a query as SMARTS.

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To use this node in KNIME, install the extension Indigo KNIME integration from the below update site following our NodePit Product and Node Installation Guide:

v5.2

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

Plugin provider: EPAM Systems, Inc.

Plugin version: 2.1.0.v202404021236

On NodePit since: 2023-12-06

Last update: 2024-04-18

KNIME versions: 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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