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.
OEFragOptions() OEFragOptions(const OEFragOptions &)
Default and copy constructors.
OEFragOptions &operator=(const OEFragOptions &)
void 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.
void SetFragGen(const unsigned int)
Sets the maximum number of fragment conformers to generate, in obtaining the ensemble of fragment conformers. Default: 40.
void SetFragKeep(const unsigned int)
Sets the maximum number of fragments to keep, from the generated ensemble. Default: 1.
void SetRMS(const double)
Sets the RMS distance (Root Mean Square Cartesian distance) below which two conformers are treated as duplicates. Default: 0.1.
void SetTimeLimit(condt double)
Sets the maximum allowable time for generating conformers of a fragment, in units of seconds. Default: 300.0 s.