OEMacrocycleBuilder

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Apr and may be improved based on user feedback. It is currently available in C++ and Python.

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.

The OEMacrocycleBuilder class defines the following public methods:

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 seed) const
unsigned Build(OEChem::OEMCMolBase&, const unsigned seed) const

Generates 3D structure for a macrocycle molecule. Returns OEOmegaReturnCode_Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace. This method is deterministic provided that the same seed is used to generate a conformer.

GetOptions

const OEMacrocycleBuilderOptions& GetOptions() const

See SetOptions method.

SetOptions

void SetOptions(const OEMacrocycleBuilderOptions&)

Sets options for building the molecule 3D-structures.