OEMacrocycleBuilderOptions

class OEMacrocycleBuilderOptions

This class provides an interface to setup options required for generating 3D structures of macrocycle molecules.

The OEMacrocycleBuilderOptions class defines the following public methods:

Constructors

OEMacrocycleBuilderOptions()
OEMacrocycleBuilderOptions(const OEMacrocycleBuilderOptions &)

Default and copy constructors.

operator=

OEMacrocycleBuilderOptions &operator=(const OEMacrocycleBuilderOptions &)

Assignment operator.

GetDielectricConst

double GetDielectricConst() const

See SetDielectricConst method.

GetRandomSeed

unsigned GetRandomSeed() const

See SetRandomSeed method.

GetRefTolerance

double GetRefTolerance() const

See SetRefTolerance method.

GetSkipRefinement

bool GetSkipRefinement() const

See SetSkipRefinement method.

SetDielectricConst

bool SetDielectricConst(const double)

Sets the dielectric constant of the solvent to be used in the refinement stage. Default: 80.0.

SetRandomSeed

bool SetRandomSeed(const unsigned)

Sets the random seed for initial structure generation. Default: 0.

SetRefTolerance

bool SetRefTolerance(const double)

Sets the tolerance criteria for the optimizer during refinement. Default: 0.001.

SetSkipRefinement

bool SetSkipRefinement(const bool)

Sets whether refinement of the generated initial structure should be performed or skipped. If true, refinement is skipped. Default: False.