Gigadock Collection to Hi-res FastROCS Collection


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.


Title : Gigadock Collection to Hi-res FastROCS Collection
Tags : Large Scale Floes Giga-Docking FastROCS Collection Preparation Gigadocking
Python Name : #11_giga_docking_to_hires_fastrocs_collection_floe



  • Input Giga Docking Collection The Giga Docking collection to convert into a hires FastROCS collection.
    Type : collection_source
    Required : True
    Python Name : molecule_input_collection


  • Output Hires FastROCS Collection Name Name of the collection to create
    Type : collection_sink
    Required : True
    Default : Hires FastROCS Collection
    Python Name : output_hires_fastrocs_collection_name


  • 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).
    Type : integer
    Required : True
    Default : 200
    Python Name : maximum_number_of_conformers_per_molecule