OEFragBuilder

class OEFragBuilder

This class defines an interface for generating 3D structures of molecule fragments using a distance geometry based algorithm. A fragment is a building block that is used for initial 3D structure generation of molecules.

See also

The OEFragBuilder class defines the following public methods:

Constructors

OEFragBuilder(argOpts: OEFragBuilderOptions = OEFragBuilderOptions()) -> OEFragBuilder
OEFragBuilder(arg2: OEFragBuilder) -> OEFragBuilder

Default and copy constructors.

Build

Build(mol: OEMol) -> int

Generates 3D structures for a molecule fragment. Returns OEOmegaReturnCode_Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace.

GetOptions

GetOptions() -> OEFragBuilderOptions

See the SetOptions method.

SetOptions

SetOptions(argOpts: OEFragBuilderOptions) -> None

Sets options for building the fragment structures. Default: OEFragBuilderOptions with OEFragBuilderMode_Default mode.

See also