class OEOmega

This class defines an interface for generating ensemble of conformers of small molecules.

See also


OEOmega(const OEOmegaOptions&)
OEOmega(const OEOmega&)

Default and copy constructors.


OEOmega &operator=(const OEOmega&)


bool operator()(OEChem::OEMCMolBase &mol,
                const OESystem::OEUnaryPredicate<OEChem::OEAtomBase> *fixed=0) const

Generates conformers for a molecule. Returns true if the process succeeds. The second argument is a functor that decides if an atom is fixed during the search. Note that this method is renamed as call in Java or Call in C#.


void AddFragLib()
void AddFragLib(const std::string &)
void AddFragLib(OEPlatform::oeistream &)

The parameterless version will load the built-in fraglib immediately. By default, the built-in fraglib does not load until OEOmega::operator() is called for the first time.

The string and oeistream versions will add an external fraglib. This will be used in addition to the built-in fraglib. To use only this fraglib, call OEOmega::ClearFragLibs first.


unsigned Build(OEChem::OEMCMolBase&) const

Generates conformers for a molecule. Returns OEOmegaReturnCode::Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace.


void ClearFragLibs()

Clears all fraglibs from the OEOmega object.


const OEOmegaOptions& GetOptions() const

Retrieves a constant reference to the OEOmegaOptions instance as currently set.


void SetOptions(const OEOmegaOptions&)

Sets the structure generation options by passing in an OEOmegaOptions instance.