Swap Metal(s)ΒΆ

This floe uses OEBio OEUpdateDesignUnit to swap metals in a designunit, the required input is a dataset with an OEDesignUnit.

Extra Required Parameters

  • Reassign charges (boolean) : Option to re-assign the formal charges on the swapped metals.
    Default: True
  • Log Field (Field Type: String) : The field to store messages to floe report
    Default: Log Field
  • Failure Dataset (dataset_out) : Dataset with DesignUnit that failed to be successfully modelled.
    Default: failed_MetalsSwappedDesignUnits
  • Dataset with DesignUnit to be modelled (data_source) : The dataset(s) to read records from
  • Output Dataset (dataset_out) : Dataset with Modelled DesignUnit.
    Default: MetalsSwappedDesignUnits