This class defines an interface for generating ensemble of conformers of small molecules.
OEOmega() 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)
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.
const OEOmegaOptions& GetOptions() const
Retrieves a constant reference to the OEOmegaOptions instance as currently set.