OEMakeBioDesignUnitsΒΆ

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

OESystem::OEIterBase<OEBio::OEDesignUnit> *
  OEMakeBioDesignUnits(const OEChem::OEMolBase &structure,
                       const OESpruce::OEStructureMetadata &metadata=OESpruce::OEStructureMetadata(),
                       const OESpruce::OEMakeDesignUnitOptions &opts=OESpruce::OEMakeDesignUnitOptions())
OESystem::OEIterBase<OEBio::OEDesignUnit> *
  OEMakeBioDesignUnits(const OEChem::OEMolBase &structure,
                       const OEBio::OEDesignUnit &designUnitReference,
                       const OESpruce::OEStructureMetadata &metadata=OESpruce::OEStructureMetadata(),
                       const OESpruce::OEMakeDesignUnitOptions &opts=OESpruce::OEMakeDesignUnitOptions())

Return an iterator over all OEDesignUnit objects that can be produced from the input OEMolBase structure. A reference structure to be used for biounit extraction and structural superposition can be passed in through the designUnitReference argument, while information regarding the experimental data as well as basic options for constructing the design units themselves can be provided through the metadata and opts arguments, respectively.

The difference between OEMakeBioDesignUnits and the OEMakeBioDesignUnits factory function is that the latter will categorize all molecular components of the design unit, while the former will not.