Superpose DUs¶
Category Paths
Follow one of these paths in the Orion user interface, to find the floe.
Product-based/SPRUCE
Role-based/Computational Chemist
Solution-based/Virtual-screening/Target Preparation
Solution-based/Hit to Lead/Target Preparation/Structural Data Preparation
Task-based/Target Prep & Analysis/Protein Preparation
Description
This floe uses Spruce function OESuperpose to align a design unit onto a reference design unit. Various superposition methods are available, based on sequence, secondary structure, or binding site shape. The required input is a dataset with an OEDesignUnit and a reference design unit. Note: Docking Receptors on the design units will be cleared as part of superposition and will have to be re-created afterwards.
Titles of required parameters (promoted names)
Failure Dataset (data_out) type: dataset_out: Dataset with design unit that failed to be successfully modelled.Default: failed_SuperposedDesignUnits Superposition method (superpos_method) type: string: Superposition method.Default: SiteSequenceChoices: GlobalSequence, SiteSequence, DDMatrix, SSE, SiteHopper Reference DU (data_in) type: data_source: Dataset containing the reference DU Input Design Unit (data_in) type: data_source: Dataset with design unit(s) to be modelled Output Dataset (data_out) type: dataset_out: Dataset with modelled design unit.Default: SuperposedDesignUnits
Optional parameters (promoted names)
Use ligands constraints (ligand_constraints) type: boolean: Option to use bound ligands as constraints.Default: True