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 reportDefault: 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