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
This floe 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 3–4 times more expensive than the standard FastROCS collection of the same molecules. For multi-query runs, the cost can increase by up to 20 times.
Promoted Parameters
Title in user interface (promoted name)
Inputs
Input Giga Docking Collection (molecule_input_collection): The Giga Docking collection to convert into a hi-res 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