OEDuplicateScanner

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 OEDuplicateScanner

This class defines an interface for a fast scanning duplicate removal of conformers. The duplicate scanner uses conformer energies and sum of torsions to identify and remove duplicates. The scanner never throws away conformers that are not duplicates, but may sometimes fail to remove all the duplicates. It is suitable when molecules conformers are energy minimized.

See also

The OEDuplicateScanner class defines the following public methods:

Constructors

OEDuplicateScanner()
OEDuplicateScanner(const OEDuplicateScannerOptions&)
OEDuplicateScanner(const OEDuplicateScanner&)

Default and copy constructors.

operator=

OEDuplicateScanner &operator=(const OEDuplicateScanner&)

Assignment operator.

GetOptions

const OEDuplicateScanOptions& GetOptions() const

See SetOptions method.

SetOptions

void SetOptions(const OEDuplicateScanOptions&)

Sets options for slicing duplicate conformers.

See also

Slice

bool Slice(OEChem::OEMCMolBase&)

Removes unwanted duplicate conformers from the molecule. Returns true if the process succeeds.