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
- OEMolBuilderOptions class
- OEFragOptions class
- OERingFragOptions class
Code Examples
- Making Fragment Library example
- 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
- OEFragBuilderMode namespace
OEFragBuilderOptions(const OEFragBuilderOptions &)
Copy constructor.
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