OETorConstraintOptimizer

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OETorConstraintOptimizer

This class provides an interface to perform an all-torsion-constrained optimization of a ligand molecule.

See also

• OELigandOptResults class

The OETorConstraintOptimizer class defines the following public methods:

• Setup

• Optimize

Constructor

OETorConstraintOptimizer(const OETorConstraintOptOptions& opts = OETorConstraintOptOptions() )
OETorConstraintOptimizer(const OETorConstraintOptimizer&)

Default and copy constructors.

operator=

OETorConstraintOptimizer& operator=(const OETorConstraintOptimizer&);

Setup

unsigned Setup(OEChem::OEMolBase& mol);

Method to setup molecule for an all-torsions-constrained optimization

Optimize

double Optimize(OEChem::OEMolBase& mol, const OEChem::OETorsion& torsion) const;
double Optimize(OEChem::OEMolBase& mol) const;
unsigned Optimize(OELigandOptResults& res, OEChem::OEMolBase& mol, const OEChem::OETorsion& torsion);
unsigned Optimize(OELigandOptResults& res, OEChem::OEMolBase& mol);

Optimize the ligand. If an instance ref:OELigandOptResults <OESz_OELigandOptResults class is passed, it is populated with the results and a value from the OESzybkiReturnCode namespace reporting the success or failure of the calculation is returned. Is not, the final optimized energy is returned.