3D Molecule Search Database Collection Prep

Category Paths

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

  • Molecule Search

Description

This floe modifies a FastROCS collection from the Prepare Giga Collections Floe to be loaded into Molecule Search.

Promoted Parameters

Title in user interface (promoted name)

Inputs

Input Collection(s) (coll_in): FastROCS collection from the Prepare Giga Collection Floe.

  • Required

  • Type: collection_source

Title (db_title): Title of the 3D database. This is the title that will appear when the database is activated.

  • Required

  • Type: string

  • Default: 3D Molecule Search Database

Version (db_version): Version for the resulting database.

  • Required

  • Type: string

  • Default:

Get Maximum Conformer Count (max_conf): Metadata for database spinup. Get the maximum number of conformers in the input collections.

  • Required

  • Type: boolean

  • Default: True

  • Choices: [True, False]

Outputs

Output 3D Database Collection Name (coll_name): Name of the collection to create.

  • Required

  • Type: collection_sink

Database Prep Cube Instance Type

Instance Type for Database Prep (instance_type): The type of instance that this cube needs to be run on

  • Required

  • Type: string

  • Default: r6idn.24xlarge

Minimum Memory for DB prep cube (in MB) (memory_mb): Memory needed for database prep cube.

  • Required

  • Type: decimal

  • Default: 744000

Metadata Only: Minimum Memory (in MB) (min_memory_mb): Optional - only used in metadata for database spinup.

  • Type: integer

Temporary Disk Space (MiB) (disk_space): The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.

  • Required

  • Type: decimal

  • Default: 6000000

Database Startup Information

Database CPU number (cpu_num): Number of CPUs desired for database instance.

  • Type: integer

Database GPU number (gpu_num): Number of GPUs desired for database instance.

  • Type: integer

Database Memory (db_memory): Desired memory for database instance in MB.

  • Type: decimal

Database Disk Space (db_diskspace): Desired disk space for database instance in GB.

  • Type: decimal

Database Instance Type (db_instance): Desired instance type for database instance.

  • Type: string