Make SiteHopper Patch Database

Category Paths

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

  • Product-based/SiteHopper

  • Role-based/Computational Chemist

  • Task-based/Target Prep & Analysis/Protein Similarity Search

  • Solution-based/Small Molecule Lead-opt/3D Similarity

Description

This floe generates a SiteHopper patch collection based on the input collection which contains SiteHopper Databases.

Promoted Parameters

Title in user interface (promoted name)

Inputs

Optional MMDS Collection (collection): Collections to emit shards from

  • Type: collection_source

Optional Dataset of Design Units (data_in): The dataset(s) to read records from

  • Type: data_source

Aggregation Size (aggregation): Aggregate patches into chunks this size.

  • Type: integer

  • Default: 10000

Enumerate Potential Pockets (enum_pockets): Enumerate potential pockets on design units

  • Required

  • Type: boolean

  • Default: False

  • Choices: [True, False]

Outputs

Collection Name (collection_name): Name of the collection to create

  • Required

  • Type: collection_sink

Output Dataset (fofs): Output dataset to write to

  • Required

  • Type: dataset_out

  • Default: Failure Dataset