Protonate DU and structuresΒΆ

This floe uses OEProtonateDesignUnits (design unit input) or OEPlaceHydrogens (molecule input) to add hydrogen atomss to the systems and optimize the hydrogen bond network

Extra Required Parameters

  • Output Dataset (dataset_out) : Dataset with Modelled DesignUnit.
    Default: add_hydrogensToDesignUnit
  • Failure Dataset (dataset_out) : Dataset with DesignUnit that failed to be successfully modelled.
    Default: failed_add_hydrogensToDesignUnit
  • 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