OEFragBuilder

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2020.Apr and may be improved based on user feedback. It is currently available in C++ and Python.

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.

operator=

OEFragBuilder &operator=(const OEFragBuilder&)

Assignment operator.

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.

GetForceField

const OEMolPotential::OEForceField& GetForceField() const

See SetForceField method.

GetOptions

const OEFragBuilderOptions& GetOptions() const

See SetOptions method.

SetForceField

void SetForceField(OEMolPotential::OEForceField&)

Sets the forcefield for building the fragment coordinates. Default: OEMMFFSheffield with OEMMFFSheffieldFFType.MMFF94Smod_NOESTAT mode.

See also

SetOptions

void SetOptions(const OEFragBuilderOptions&)

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

See also