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

Description

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)

Inputs

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’]