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.