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’]