OEDuplicateScanOptions

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2019.Oct and may be improved based on user feedback. It is currently available in C++ and Python.

class OEDuplicateScanOptions

This class provides an interface to setup options required for scanning and removing duplicate conformers.

The OEDuplicateScanOptions class defines the following public methods:

Constructors

OEDuplicateScanOptions()
OEDuplicateScanOptions(const OEDuplicateScanOptions &)

Default and copy constructors.

operator=

OEDuplicateScanOptions &operator=(const OEDuplicateScanOptions &)

Assignment operator.

GetEnergyWindow

double GetEnergyWindow() const

See SetEnergyWindow method.

GetMaxConfs

unsigned int GetMaxConfs() const

See SetMaxConfs method.

GetTorsionTolerance

double GetTorsionTolerance() const

See SetEnergyWindow method.

SetEnergyWindow

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.

SetMaxConfs

void SetMaxConfs(const unsigned int)

Sets maximum number of conformers to be returned. Default: 400.

SetTorsionTolerance

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.