OEFixedProteinLigandOptimizer¶
class OEFixedProteinLigandOptimizer
This class provides an interface to optimize a ligand in a protein active site, where the protein is kept fixed during the optimization. The protein active site can be defined either by using a OEDesignUnit or by simple passing in a protein molecule.
- The OEFixedProteinLigandOptimizer class defines the following public methods:
Constructor¶
OEFixedProteinLigandOptimizer();
OEFixedProteinLigandOptimizer(const OEProteinLogandOptOptions&);
OEFixedProteinLigandOptimizer(const OEFixedProteinLigandOptimizer &)
Default and copy constructors.
operator=¶
OEFixedProteinLigandOptimizer &operator=(const OEFixedProteinLigandOptimizer &)
Energy¶
OESystem::OEIterBase<OEFF::OEComplexEnergies>* Energy(const OEChem::OEMCMolBase& ligand) const
unsigned Energy(OEFF::OEComplexEnergies& res, const OEChem::OEMolBase& ligand) const
Calculate the single point energy of the ligand interacting with the protein. The intra-molecular protein energy components are ignored by this method. The second overload returns a value from the OESzybkiReturnType namespace reporting the success or failure of the calculation.
Optimize¶
OESystem::OEIterBase<OESz::OEProteinLigandOptResults>* Optimize(OEChem::OEMCMolBase& ligand) const
unsigned Optimize(OESz::OEProteinLigandOptResults& res, OEChem::OEMolBase& ligand) const
Optimize the ligand in the protein active site. The intra-molecular protein energy components are ignored by this method. The second overload returns a value from the OESzybkiReturnType namespace reporting the success or failure of the optimization. The return code for each conformer in the first overload can be obtained from the corresponding results object.
SetProtein¶
unsigned SetProtein(const OEBio::OEDesignUnit& du, const unsigned proteinMask);
unsigned SetProtein(const OEChem::OEMolBase& mol);
Set the protein molecule for the calculation. In the first overload, the proteinMask define the portion of the OEDesignUnit that should be used as the target protein active site. Method returns a value from the OESzybkiReturnType namespace reporting the success or failure. The return code for each conformer in the first overload can be obtained from the corresponding results object.