OEOmega

class OEOmega

Constructors

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

Default and copy constructors.

operator=

OEOmega &operator=(const OEOmega&)

operator()

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

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#.

AddFragLib

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.

ClearFragLibs

void ClearFragLibs()

Clears all fraglibs from the OEOmega object.

GetOptions

const OEOmegaOptions& GetOptions() const

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

SetOptions

void SetOptions(const OEOmegaOptions&)

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