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RDKit R-Group Decomposition (deprecated)

RDKit Nodes for Knime version 4.2.0.v202103031419 by NIBR

Does an R-Group decomposition for an input RDKit Mol column. It is planned to deprecate this node soon, so that it cannot be used in new workflows anymore. It will be replaced by a new one developed based on RDKit functionality that was added in 2018/2019.

Options

RDKit Mol column
The column containing molecules.
Core SMARTS
A SMARTS describing the core to use.

Input Ports

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Data with SMILES or RDKit Molecule column

Output Ports

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Table with R groups added

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install RDKit KNIME integration from the following update site:

KNIME 4.3

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

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Developers

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