Gigadock Collection to Hi-res FastROCS Collection
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Product-based/FastROCS
Role-based/Computational Chemist
Solution-based/Virtual-screening/DB Preparation
Task-based/Data Science/Conversion
Description
Creates a high resolution FastROCS collection with up to 200 conformers per molecule, as opposed to a max of 10 in a standard FastROCS collection, from an existing Giga Docking collection.
For single query FastROCS runs this collection will likely be x3-x4 more expensive than the standard FastROCS collection of the same molecules. For multi query the cost can increased by up to x20.
Promoted Parameters
Title in user interface (promoted name)
Inputs
Input Giga Docking Collection (molecule_input_collection): The Giga Docking collection to convert into a hires FastROCS collection.
Required
Type: collection_source
Outputs
Output Hires FastROCS Collection Name (output_hires_fastrocs_collection_name): Name of the collection to create.
Required
Type: collection_sink
Default: Hires FastROCS Collection
Options
Maximum number of conformers per molecule (maximum_number_of_conformers_per_molecule): Molecules with more than this number of conformers will have their conformer count reduced to this value (the highest energy conformers will be deleted).
Required
Type: integer
Default: 200
Development
Molecules Per Shard (molecules_per_shard): Total count on the input shards to accumulate before emitting a group of shards
Required
Type: integer
Default: 100000
Max Number of Convert Cube Instances (max_number_of_convert_cube_instances): The maximum number of concurrently running copies of this Cube
Type: integer
Default: 1000
Min Shard Download Timeout (min_shard_download_timeout): Minimum timeout for the smart shard to records cubes
Required
Type: integer
Default: 2
Max Shard Download Timeout (max_shard_download_timeout): Maximum timeout for the smart shard to records cubes
Required
Type: integer
Default: 21600.0
Session Retry Dict for Shard Download (session_retry_dict_for_shard_download_): Session retry dict for the smart shard to records cubes
Type: string
Default: [‘429:1000’, ‘460:1000’, ‘500:1000’, ‘502:1000’, ‘503:1000’, ‘504:1000’]
Shard Download Attempts (shard_download_attempts): Download attempts for the smart shard to records cubes
Type: integer
Default: 1
Min Shard Upload Timeout (min_shard_upload_timeout): Minimum timeout for the smart records to record shard cubes
Required
Type: integer
Default: 2
Max Shard Upload Timeout (max_shard_upload_timeout): Maximum timeout for the smart records to record shard cubes
Required
Type: integer
Default: 21600.0
Session Retry Dict for Shard Upload (session_retry_dict_for_shard_upload_): Session retry dict for the smart records to record shard cubes
Type: string
Default: [‘429:1000’, ‘460:1000’, ‘500:1000’, ‘502:1000’, ‘503:1000’, ‘504:1000’]
Shard Upload Attempts (shard_upload_attempts): Download attempts for the smart record to record shard cubes
Type: integer
Default: 2
Serial Cube Retry Timeout (serial_cube_retry_timeout): Sets the retry timeout (sec) on the cube_session OrionSession for this cube. If unspecified parallel cubes will uses a value of 600 and serial cubes will use a value of 7200.
Type: integer
Catch exceptions (catch_exceptions): If Off exception handling will be disabled for this cube.
Type: boolean
Default: True
Choices: [True, False]
Catch exceptions (parallel_catch_exception_methods): Specifies which methods of a parallel cube an exception will be caught and emitted to the exception port if the port is connected. If the exception port is connected to an exception handler this will stop the floe
Type: string
Default: [‘begin’]
Choices: [‘begin’, ‘process’, ‘end’]
Enable cube timing report (time_all_cubes): If true this cube will emit timing information to the timing_data port.
Type: boolean
Default: True
Choices: [True, False]