OEMacrocycleBuilder

class OEMacrocycleBuilder

This class defines an interface for generating 3D structures of macrocyclic 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(const OEMacrocycleBuilderOptions& argOpts = OEMacrocycleBuilderOptions())
OEMacrocycleBuilder(const OEMacrocycleBuilder&)

Default and copy constructors.

Build

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

Generates a 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 the SetOptions method.

SetOptions

void SetOptions(OEMacrocycleBuilderOptions& argOpts)

Sets options for building the molecule 3D structures.

See also

• OEMacrocycleBuilderOptions class