OEFragOptions

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

See also

OEFragBuilderOptions class

The OEFragOptions class defines the following public methods:

GetEnergyWindow and SetEnergyWindow

GetFragGen and SetFragGen

GetFragKeep and SetFragKeep

GetRMS and SetRMS

GetTimeLimit and SetTimeLimit
Constructors
OEFragOptions()
OEFragOptions(const OEFragOptions &)
Default and copy constructors.
GetEnergyWindow
double GetEnergyWindow() const
See the SetEnergyWindow method.
GetFragGen
unsigned int GetFragGen() const
See the SetFragGen method.
GetFragKeep
unsigned int GetFragKeep() const
See the SetFragKeep method.
GetRMS
double GetRMS() const
See the SetRMS method.
GetTimeLimit
double GetTimeLimit() const
See the SetTimeLimit method.
SetEnergyWindow
bool SetEnergyWindow(const double)
Sets the maximum allowable energy difference between the lowest and the highest energy fragment conformers, in units of kcal/mol. Default: 8.0 kcal/mol
SetFragGen
bool SetFragGen(const unsigned int)
Sets the maximum number of fragment conformers to generate in obtaining the ensemble of fragment conformers. Default: 40
SetFragKeep
bool SetFragKeep(const unsigned int)
Sets the maximum number of fragments to keep from the generated ensemble. Default: 1
SetRMS
bool SetRMS(const double)
Sets the RMS distance (Root Mean Square Cartesian distance) below which two conformers are treated as duplicates. Default: 0.1

SetTimeLimit
bool SetTimeLimit(const double)
Sets the maximum allowable time for generating conformers of a fragment, in units of seconds. Default: 300.0 s