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.

operator=

OEFragOptions &operator=(const OEFragOptions &)

Assignment operator.

GetEnergyWindow

double GetEnergyWindow() const

See SetEnergyWindow method.

GetFragGen

unsigned int GetFragGen() const

See SetFragGen method.

GetFragKeep

unsigned int GetFragKeep() const

See SetFragKeep method.

GetRMS

double GetRMS() const

See SetRMS method.

GetTimeLimit

double GetTimeLimit() const

See 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.