Minimize Design Unit

This floe uses OEFF OESubsetAdaptor to minimize components of a designunit, the required input is a dataset with an OEDesignUnit.

Extra Required Parameters

  • Output Dataset (dataset_out) : Dataset with Modelled DesignUnit.
    Default: MinimizedDesignUnits
  • Failure Dataset (dataset_out) : Dataset with DesignUnit that failed to be successfully modelled.
    Default: failed_MinimizedDesignUnits
  • Add partial charges (boolean) : Add partial charges if they are missing on the input design unit (some FFs will not optimizeproperly in the absence of partial charges).
    Default: True
  • Log Field (Field Type: String) : The field to store messages to floe report
    Default: Log Field
  • Flexible atom predicate (string) : Predicate to define what atoms to be flexible during the minimization, this will subset the flexible (site-)residues. Multiple selections work as OR statements.
    Default: [‘Polar H atoms’]
    Choices: All atoms, Heavy atoms, H atoms, Polar H atoms, Methyl H atoms, Backbone atoms
  • Dataset with DesignUnit to be modelled (data_source) : The dataset(s) to read records from