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.