RDKit From IUPAC

Converts IUPAC names to RDKit molecules. Internally, the conversion is done to SMILES first using the OPSIN library, and afterwards an RDKit molecule is created from the SMILES value.

Options

IUPAC name column
The input column with IUPAC names.
New column name
The name of the new column, which will contain the calculation results.

Input Ports

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Table containing IUPAC names

Output Ports

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Successfully converted RDKit molecules
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All input rows where the IUPAC name could not be converted successfully

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Installation

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

v5.4

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

Plugin provider: Novartis
Plugin version: 5.2.0.v202411222130
On NodePit since: 2024-12-06
Last update: 2024-12-17
KNIME versions: v5.4, v5.3, 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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