Dataset Append – Generating SMILES Field

This Floe adds a new string data field to the dataset that stores the SMILES representation of the primary molecule of each record.

Extra Required Parameters

• SMILES Field (Field Type: String) : The name for the SMILES field.

  Default: SMILES
• SMILES Type (string) : The type of the SMILES generated.

  Default: isomeric-canonical

  Choices: isomeric-canonical, non-isomeric-canonical, non-canonical
• Input Dataset (data_source) : Dataset to append to
• Output Dataset (dataset_out) : Output dataset to write to

  Default: dataset with SMILES