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

bool OEMakeDesignUnit(OEBio::OEDesignUnit &du,
                      const OEChem::OEMolBase &nonLigandComplex,
                      const OEChem::OEMolBase &ligand,
                      const OESpruce::OEMakeDesignUnitOptions &opts=OESpruce::OEMakeDesignUnitOptions())

Constructs and populates an input OEDesignUnit object (du) from the input, a nonLigandComplex (typically a protein or DNA) and a ligand. An options OEMakeDesignUnitOptions object can be passed in to control the behavior during design unit preparation.


This function will construct a OEDesignUnit (du), where the system’s molecules have been binned into categories given by the OEDesignUnitComponents namespace. Although an OEDesignUnitComponents::Metals category exists, depending on the proximity of the metal to the design unit’s binding site, the metal may be contained in either the OEDesignUnitComponents::Cofactors category if it falls within a cutoff to the binding site, or in the OEDesignUnitComponents::Metals category if not.

See also