This class provides an interface to setup options required for scanning and removing duplicate conformers.
OEDuplicateScanOptions() OEDuplicateScanOptions(const OEDuplicateScanOptions &)
Default and copy constructors.
OEDuplicateScanOptions &operator=(const OEDuplicateScanOptions &)
void SetEnergyWindow(const double)
Sets the maximum allowable energy difference between the lowest and the highest energy conformers, in units of kcal/mol. Default: 20.0 kcal/mol.
void SetMaxConfs(const unsigned int)
Sets maximum number of conformers to be returned. Default: 400.
void SetTorsionTolerance(const double)
Sets the sum of torsions tolerance between two conformers, for duplicate scanning. Two conformers with same energy and with sum of torsions difference less than the tolereance, are treated as duplicates. Default: 0.05.