Update DU Content

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 OEBio function OEUpdateDesignUnit to update a component of a design unit based on input and selection. The required input is a dataset with an OEDesignUnit in the initializer port and a dataset with molecules that can be used to update the design unit.

Titles of required parameters (promoted names)

  • Add hydrogens to DU (switch) type: boolean: If off, then the DU will not be (re-)protonated. If on, then missing hydrogens are protonated and partial charges will be recomputed.
    Default: True
  • Update Component (update_component) type: string: Component in design unit to update.
    Default: ligand
    Choices: protein, nucleic, ligand, solvent, metals, counter_ions, lipids, packing_residues, sugars, undefined
  • Output Dataset (data_out) type: dataset_out: Dataset with modelled design unit.
    Default: UpdatedDesignUnits
  • Input Modifications (data_in) type: data_source: Dataset(s) with the update(s) to be implemented inthe DU for updating.
  • Failure Dataset (data_out) type: dataset_out: Dataset with design unit that failed to be successfully modelled.
    Default: failed_UpdatedDesignUnits
  • DU for Updating (data_in) type: data_source: Dataset containing the DU to update