OEFragBuilder¶
class OEFragBuilder
This class defines an interface for generating 3D structure 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
OEFragBuilderOptions class
- The OEFragBuilder class defines the following public methods:
Constructors¶
OEFragBuilder()
OEFragBuilder(const OEFragBuilderOptions&)
OEFragBuilder(const OEFragBuilder&)
Default and copy constructors.
Build¶
unsigned Build(OEChem::OEMCMolBase&) const
Generates 3D structures for a molecule fragment. Returns OEOmegaReturnCode::Success if the process succeeds, otherwise returns an error code from the OEOmegaReturnCode namespace.
SetOptions¶
void SetOptions(const OEFragBuilderOptions&)
Sets options for building the fragment structures. Default: OEFragBuilderOptions with OEFragBuilderMode::Default mode.
See also
- OEFragBuilderOptions class