OEOmega¶
class OEOmega
This class defines an interface for generating ensembles of conformers of small molecules.
See also
OEOmegaOptions
class
Code Examples
Generating Conformers example
Generating Stereoisomers example
Constructors¶
OEOmega()
OEOmega(const OEOmegaOptions&)
OEOmega(const OEOmega&)
Default and copy constructors.
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::Build
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.
Note
An enhanced fragment library, omega_fragment_lib_2020.oeb.gz
,
that improves the performance of conformer
generation is available on request from the database downloads page.
Build¶
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.
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.