OEMacrocycleBuilderOptions

class OEMacrocycleBuilderOptions : public OESystem::OEOptions

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

See also

• OEMacrocycleOmegaOptions class

• OEMacrocycleBuilder class

Code Examples

• Generating a Single Macrocycle Conformer example

The OEMacrocycleBuilderOptions class defines the following public methods:

• GetDielectricConst and SetDielectricConst

• GetRandomSeed and SetRandomSeed

• GetRefTolerance and SetRefTolerance

• GetSkipRefinement and SetSkipRefinement

Constructors

OEMacrocycleBuilderOptions() -> OEMacrocycleBuilderOptions
OEMacrocycleBuilderOptions(arg2: OEMacrocycleBuilderOptions) -> OEMacrocycleBuilderOptions

Default and copy constructors.

GetDielectricConst

GetDielectricConst() -> float

See the SetDielectricConst method.

GetRandomSeed

GetRandomSeed() -> int

See the SetRandomSeed method.

GetRefTolerance

GetRefTolerance() -> float

See the SetRefTolerance method.

GetSkipRefinement

GetSkipRefinement() -> bool

See the SetSkipRefinement method.

SetDielectricConst

SetDielectricConst(value: float) -> bool

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

SetRandomSeed

SetRandomSeed(value: int) -> bool

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

SetRefTolerance

SetRefTolerance(value: float) -> bool

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

SetSkipRefinement

SetSkipRefinement(value: bool) -> bool

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