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.

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.