Collection to Hitlist Dataset
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Product-based/FastROCS
Product-based/Gigadock
Role-based/Computational Chemist
Solution-based/Virtual-screening/Analysis
Task-based/Data Science/Conversion
Description
Creates a dataset of the top scoring compounds from a collection ranked by value of a float field in the collection.
Promoted Parameters
Title in user interface (promoted name)
Inputs
Input Collection (input_collection): Collection to extract top scoring records from.
Required
Type: collection_source
Sort Field (sort_field): Field in the collection to sort on. If you are processing the Raw Results collection from a giga docking run the sort field is ‘Chemgauss4’
Required
Type: field_parameter::float
Outputs
Output Dataset (output_dataset): Output dataset to which to write.
Required
Type: dataset_out
Default: Collection Hit List
Options
Descending (descending): If ‘On’ scores will be sorted in descending order (i.e, high scores will appear at the top of the hit list). If ‘Off’ scores will be sorted in ascending order (i.e., low scores will appear at the top of the hit list).Hint: Set this to ‘On’ when processing ROCS/FastROCS results and ‘Off’ when processing docking results.
Required
Type: boolean
Default: False
Choices: [True, False]
Sort Hit List (sort_switch): If turned off the output dataset will still contain the top N molecules from the input collection, however within the dataset the molecules will not be sorted. This will reduce the memory needed for the hit list cube.
Required
Type: boolean
Default: True
Choices: [True, False]
Hit List Size (hit_list_size): Size of the output hit list. If this value is set to greater than 100K and ‘Sort Hit List’ is true the amount of memory for the serial cubes may need to be increased. (see ‘Serial Cube Memory’ parameter)
Required
Type: integer
Default: 10000
Serial Cube Memory (serial_memory_mb): Memory (in MB) allocated to both the ‘Hit List’ and ‘Find Score Cutoff’ cubes.
Type: decimal
Default: 30720
Development
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): Number of attempts to make when downloading a shard
Type: integer
Default: 1