RDKit R-Group Decomposition (deprecated)

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

Popular Predecessors

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Installation

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

v5.1

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

Plugin provider: NIBR
Plugin version: 4.7.1.v202307131426
On NodePit since: 2023-07-15
Last update: 2023-12-02
KNIME versions: 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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