Cap Chain BreaksΒΆ

This floe uses Spruce OECapTermini to build cap chain breaks, the required input is a dataset with an OEDesignUnit.

Extra Required Parameters

  • Failure Dataset (dataset_out) : Dataset with DesignUnit that failed to be successfully modelled.
    Default: failed_CapsBuiltDesignUnits
  • 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
  • Output Dataset (dataset_out) : Dataset with Modelled DesignUnit.
    Default: CapsBuiltDesignUnits
  • Delete Clashing Solvent (boolean) : The cap builder will remove a water if it clashes with where the cap is built.
    Default: True
  • Log Field (Field Type: String) : The field to store messages to floe report
    Default: Log Field
  • Add hydrogens to DU (boolean) : If off, then the DU will not be (re-)protonated
    Default: True