Collection to Hitlist Dataset
Description
Creates a dataset of the top scoring compounds from a collection ranked by value of a float field in the collection.
Details
Title : Collection to Hitlist DatasetTags : Large Scale Floes Collection Hitlist Hit List UtilityPython Name : #06_collection_to_hit_list_dataset
Parameters
Inputs
Input Collection Collection to extract top scoring records from.Type : collection_sourceRequired : TruePython Name : input_collection 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’Type : field_parameter::floatRequired : TruePython Name : sort_field
Outputs
Output Dataset Output dataset to write toType : dataset_outRequired : TrueDefault : Collection Hit ListPython Name : output_dataset
Options
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.Type : booleanRequired : FalseDefault : FalseChoices :True, FalsePython Name : descending Sort Hit List 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.Type : booleanRequired : TrueDefault : TrueChoices :True, FalsePython Name : sort_switch 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)Type : integerRequired : TrueDefault : 10000Min Value : 0Python Name : hit_list_size Serial Cube Memory Memory (in MB) allocated to both the ‘Hit List’ and ‘Find Score Cutoff’ cubes.Type : decimalRequired : FalseDefault : 30720Range : 7168 to 8589934592Python Name : serial_memory_mb