OEOmega

class OEOmega

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

Constructors

OEOmega(torlib: oeistream = None) -> OEOmega
OEOmega(argOpts: OEOmegaOptions) -> OEOmega
OEOmega(arg2: OEOmega) -> OEOmega

Default and copy constructors.

AddFragLib

AddFragLib() -> None
AddFragLib(arg2: str) -> None
AddFragLib(arg2: oeistream) -> None

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

Build(mol: OEMol) -> int

Generates conformers for a molecule. Returns OEOmegaReturnCode_Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace.

ClearFragLibs

ClearFragLibs() -> None

Clears all fragment libraries from the OEOmega object.

GetOptions

GetOptions() -> OEOmegaOptions

Retrieves a constant reference to the OEOmegaOptions instance as currently set.

SetOptions

SetOptions(argOpts: OEOmegaOptions) -> None

Sets the structure generation options by passing in an OEOmegaOptions instance.