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.

See also

Code Examples

Making Fragment Library example

The OEFragBuilderOptions class defines the following public methods:

GetForceField and SetForceField
GetMacroCycOptions and SetMacroCycOptions
GetNonRingOptions and SetNonRingOptions
GetRingOptions and SetRingOptions

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

OEFragBuilderMode namespace

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

OEFragOptions class

SetNonRingOptions¶

void SetNonRingOptions(const OEFragOptions&)

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

See also

OEFragOptions class

SetRingOptions¶

void SetRingOptions(const OERingFragOptions&)

Sets options related to building ring fragments.

See also

OERingFragOptions class