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 reportDefault: Log Field Dataset with DesignUnit to be modelled (data_source) : The dataset(s) to read records from