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 Densely Sampled Conformers example
• Generating Stereoisomers example

Constructors

OEOmega()
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 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.

ClearFragLibs

void ClearFragLibs()

Clears all fraglibs 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.