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RDKit From IUPAC

RDKit Nodes for Knime version 4.0.0.v201912021105 by NIBR

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

Table containing IUPAC names

Output Ports

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

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.1
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Developers

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