Update DU Content

This floe uses OEBio OEUpdateDesignUnit to update the a component of a design unit based on input and selection. The 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.

Extra Required Parameters

• Output Dataset (dataset_out) : Dataset with Modelled DesignUnit.

  Default: UpdatedDesignUnits
• Input Dataset (data_source) : Dataset containing the DU to update
• Failure Dataset (dataset_out) : Dataset with DesignUnit that failed to be successfully modelled.

  Default: failed_UpdatedDesignUnits
• Add hydrogens to DU (boolean) : If off, then the DU will not be (re-)protonated

  Default: True
• Generate tautomer (boolean) : Options to set whether to generate tautomers.

  Default: True
• Optimize exp protons (boolean) : Option to set whether to optimize exp protons.

  Default: True
• Log Field (Field Type: String) : The field to store messages to floe report

  Default: Log Field
• Dataset with DesignUnit to be modelled (data_source) : The dataset(s) to read records from
• Log Field (Field Type: String) : The field to store messages to floe report

  Default: Log Field
• Update Component (string) : Component in DesignUnit to update.

  Default: ligand

  Choices: protein, nucleic, ligand, solvent, metals, counter_ions, lipids, packing_residues, sugars, undefined