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.