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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