Generative Structure Indexing - Graft Database Generator

Category Paths

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

• Role-based/Cheminformatician/Medicinal Chemistry Support

• Role-based/Cheminformatician/Corporate Collection Support

Description

This floe is intended to provide the capability to index a user-provided set of structures for use in the Generative Design Floes for the Graft method.

The input to the floe is a (file) input and a (file) output is generated. When uploading a structure set for indexing, use the advanced options in the upload process to suppress ETL (especially for large input structure sets). Large datasets are in the <1M range; larger datasets are not recommended at this time.

Promoted Parameters

Title in user interface (promoted name)

Inputs

Input File (input_file): Name of an Orion file resource of structures to be indexed by the Graft method.

• Required

• Type: file_in

Outputs

Output File (output_file): Name of an Orion file resource for the Graft database file, or blank to generate a name based on the selected input file resource.

• Type: file_out