OEMakeBioDesignUnits

Attention

This API is currently available in C++ and Python.

OEMakeBioDesignUnits(structure: Union[OEGraphMol,OEMol,OEQMol],
                     metadata: OEStructureMetadata = OEStructureMetadata(),
                     opts: OEMakeDesignUnitOptions = OEMakeDesignUnitOptions()) -> Iterable[OEDesignUnit]
OEMakeBioDesignUnits(structure: Union[OEGraphMol,OEMol,OEQMol],
                     designUnitReference: OEDesignUnit,
                     metadata: OEStructureMetadata = OEStructureMetadata(),
                     opts: OEMakeDesignUnitOptions = OEMakeDesignUnitOptions()) -> Iterable[OEDesignUnit]

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.

Note

We strongly recommend running OESpruceFilter for standardization and filtering prior to running the design unit preparation

The input structure must have 3D coordinates assigned.