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RDKit From IUPAC

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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.

Node details

Input ports
  1. Type: Table
    Input table with IUPAC names
    Table containing IUPAC names
Output ports
  1. Type: Table
    Successful conversions
    Successfully converted RDKit molecules
  2. Type: Table
    Failed conversions
    All input rows where the IUPAC name could not be converted successfully

Extension

The RDKit From IUPAC node is part of this extension:

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Related workflows & nodes

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  2. Go to item
  3. Go to item

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