OEFragBuilderOptions

class OEFragBuilderOptions

This class provides an interface to setup options required for generating fragment coordinates for different types of fragments. A fragment is a building block that is used for initial 3D structure generation of molecules.

Code Examples

The OEFragBuilderOptions class defines the following public methods:

Constructors

OEFragBuilderOptions(const unsigned int mode = OEFragBuilderMode::Default)

The mode parameter defines the fragment build modes from the OEFragBuilderMode namespace. Default: OEFragBuilderMode.Default.

See also

OEFragBuilderOptions(const OEFragBuilderOptions &)

Copy constructor.

operator=

OEFragBuilderOptions &operator=(const OEFragBuilderOptions &)

Assignment operator.

GetForceField

const OEForceField* GetForceFieldType() const

See SetForceField method.

GetMacroCycOptions

      OEFragOptions& GetMacroCycOptions()
const OEFragOptions& GetMacroCycOptions() const

See SetMacroCycOptions method.

GetNonRingOptions

      OEFragOptions& GetNonRingOptions()
const OEFragOptions& GetNonRingOptions() const

See SetNonRingOptions method.

GetRingOptions

      OERingFragOptions& GetRingOptions()
const OERingFragOptions& GetRingOptions() const

See SetRingOptions method.

SetForceField

bool SetForceField(const unsigned)
bool SetForceField(const std::string&)

Sets the force field used for torsion driving. The first overload takes an unsigned from the OEMMFFSheffieldFFType namespace, and the second overload takes corresponding string values. Method returns false when the invalid selection is chosen, true otherwise. Default: OEMMFFSheffieldFFType.MMFF_NOESTAT

SetMacroCycOptions

void SetMacroCycOptions(const OEFragOptions&)

Sets options related to building macrocycle fragments.

See also

SetNonRingOptions

void SetNonRingOptions(const OEFragOptions&)

Sets options related to building general fragments that are not rings.

See also

SetRingOptions

void SetRingOptions(const OERingFragOptions&)

Sets options related to building ring fragments.

See also