OEMacrocycleBuilderOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

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.

GetRefTolerance

double GetRefTolerance() const

See SetRefTolerance method.

GetSkipRefinement

bool GetSkipRefinement() const

See SetSkipRefinement method.

SetDielectricConst

void SetDielectricConst(const double)

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

SetRefTolerance

void SetRefTolerance(const double)

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

SetSkipRefinement

void SetSkipRefinement(const bool)

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