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.
OEMacrocycleBuilder() OEMacrocycleBuilder(const OEMacrocycleBuilderOptions&) OEMacrocycleBuilder(const OEMacrocycleBuilder&)
Default and copy constructors.
OEMacrocycleBuilder &operator=(const OEMacrocycleBuilder&)
bool Build(OEChem::OEMolBase&, const unsigned int seed) bool Build(OEChem::OEMCMolBase&, const unsigned int seed)
Generates 3D structure for a macrocycle molecule. Returns true if the process succeeds. This method is deterministic provided that the same seed is used to generate a conformer.
void SetOptions(const OEMacrocycleBuilderOptions&)
Sets options for building the molecule 3D-structures.