Dataset Append – Generating SMILES Field

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Task-based/Cheminformatics/SMILES Gen & Deduplication

  • Role-based/Medicinal Chemist


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

Promoted Parameters

Title in user interface (promoted name)


Input Dataset (in): Dataset to append to

  • Required

  • Type: data_source

Smiles Parameters

SMILES Field (smiles): The name for the SMILES field.

  • Required

  • Type: field_parameter::string

  • Default: SMILES

SMILES Type (smitype): The type of the SMILES generated.

  • Required

  • Type: string

  • Default: isomeric-canonical

  • Choices: [‘isomeric-canonical’, ‘non-isomeric-canonical’, ‘non-canonical’]