OERingFragOptions

class OERingFragOptions : public OEFragOptions

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

See also

• OEFragBuilderOptions class

The following methods are publicly inherited from OEFragOptions:

• GetEnergyWindow and SetEnergyWindow

• GetFragGen and SetFragGen

• GetFragKeep and SetFragKeep

• GetRMS and SetRMS

• GetTimeLimit and SetTimeLimit

The OERingFragOptions class defines the following public methods:

• GetStartFactor and SetStartFactor

Constructors

OERingFragOptions()
OERingFragOptions(const OERingFragOptions &)

Default and copy constructors.

operator=

OERingFragOptions &operator=(const OERingFragOptions &)

Assignment operator.

GetStartFactor

unsigned GetStartFactor() const

See SetStartFactor method.

SetStartFactor

bool SetStartFactor(const unsigned)

Sets a multiplicative factor that determines how many starts are to be used for generating ring fragment coordinates. Default: 2.