OEFragBuilder¶

Attention

This is a preliminary API until 2019.Oct 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.

Constructors¶

OEFragBuilder()
OEFragBuilder(const OEFragBuilderOptions&)
OEFragBuilder(const OEFragBuilder&)

Default and copy constructors.

operator=¶

OEFragBuilder &operator=(const OEFragBuilder&)

Assignment operator.

Build¶

bool Build(OEChem::OEMCMolBase&)

Generates 3D structures for a molecule fragment. Returns true if the process succeeds.

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.

SetOptions¶

void SetOptions(const OEFragBuilderOptions&)

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