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.

Constructor

OETorConstraintOptimizer(opts: OETorConstraintOptOptions = OETorConstraintOptOptions()) -> OETorConstraintOptimizer
OETorConstraintOptimizer(arg2: OETorConstraintOptimizer) -> OETorConstraintOptimizer

Default and copy constructors.

Assignment operator.
Setup
Setup(mol: Union[OEGraphMol,OEMol,OEQMol]) -> int
Method to setup molecule for an all-torsions-constrained optimization

Optimize
Optimize(mol: Union[OEGraphMol,OEMol,OEQMol], torsion: OETorsion) -> float
Optimize(mol: Union[OEGraphMol,OEMol,OEQMol]) -> float
Optimize(res: OELigandOptResults,
         mol: Union[OEGraphMol,OEMol,OEQMol], torsion: OETorsion) -> int
Optimize(res: OELigandOptResults,
         mol: Union[OEGraphMol,OEMol,OEQMol]) -> int
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.