OEOmega

class OEOmega

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

Constructors

OEOmega( OEPlatform::oeistream* torlib = 0 );
OEOmega(const OEOmegaOptions&)
OEOmega(const OEOmega&)

Default and copy constructors.

operator=

OEOmega &operator=(const OEOmega&)

Assignment operator.

AddFragLib

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

The parameterless version will load the built-in fragment library immediately. By default, the built-in fragment library does not load until OEOmega::Build is called for the first time.

The string and oeistream versions will add an external fragment library. This will be used in addition to the built-in fragment library. To use only this fragment library, 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.

ClearFragLibs

void ClearFragLibs()

Clears all fragment libraries 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.