OEMacrocycleBuilder

class OEMacrocycleBuilder

This class defines an interface for generating 3D structure of macrocycle molecules. Macrocycle structures are generated by first creating an initial structure using distance geometry, followed by a force field based refinement of the structure.

See also

• OEMacrocycleBuilderOptions class

Code Examples

• Generating a Single Macrocycle Conformer example

The OEMacrocycleBuilder class defines the following public methods:

• Build

• GetOptions and SetOptions

Constructors

OEMacrocycleBuilder()
OEMacrocycleBuilder(const OEMacrocycleBuilderOptions&)
OEMacrocycleBuilder(const OEMacrocycleBuilder&)

Default and copy constructors.

operator=

OEMacrocycleBuilder &operator=(const OEMacrocycleBuilder&)

Assignment operator.

Build

unsigned Build(OEChem::OEMolBase&) const
unsigned Build(OEChem::OEMCMolBase&) const

Generates 3D structure for a macrocycle molecule. Returns OEOmegaReturnCode.Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace.

GetOptions

const OEMacrocycleBuilderOptions& GetOptions() const

See SetOptions method.

SetOptions

void SetOptions(const OEMacrocycleBuilderOptions&)

Sets options for building the molecule 3D-structures.

See also

• OEMacrocycleBuilderOptions class