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

Data with SMILES or RDKit Molecule column

Output Ports

Table with R groups added

Best Friends (Incoming)

• Table Row to Variable (24 %) Deprecated
• RDKit From Molecule (13 %) 
• Column Filter (6 %) Streamable
• Table Column to Variable (4 %) Deprecated
• SDF Reader (4 %) 
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Best Friends (Outgoing)

• Column Filter (13 %) Streamable
• Loop End (8 %) 
• RDKit From Molecule (6 %) 
• GroupBy (5 %) 
• RDKit SMILES Headers (5 %) 
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Workflows

• 06_​Find_​Scaffolds_​And_​Sidechains (KNIME Hub) 

Installation

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

Developers

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