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 reportDefault: 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 reportDefault: Log Field Add hydrogens to DU (boolean) : If off, then the DU will not be (re-)protonatedDefault: True