OERingFragOptions

class OERingFragOptions : public OEFragOptions

This class provides an interface to set up 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
OERingFragOptions(arg2: OERingFragOptions) -> OERingFragOptions

Default and copy constructors.

GetStartFactor

GetStartFactor() -> int

See the SetStartFactor method.

SetStartFactor

SetStartFactor(value: int) -> bool

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