OEMakeDesignUnit

Attention

This is a preliminary API until 2020.Oct 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.

Note

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.

Code Example

• Creating OEDesignUnits from a PDB file example