OEConfSlicer

Attention

This is a preliminary API until 2020.Apr and may be improved based on user feedback. It is currently available in C++ and Python.

class OEConfSlicer

This class defines an interface for reducing the number of conformers in a molecule by detecting duplicates. This allows for OEOmega to generate a very large ensemble with much looser deduplication parameters, and then to “slice” that ensemble of conformations by various different parameters after the fact.

See also

• OESliceEnsembleOptions class
• OESliceEnsemble method

The OEConfSlicer class defines the following public methods:

• Slice

Constructors

OEConfSlicer()
OEConfSlicer(const OESliceEnsembleOptions&)
OEConfSlicer(const OEConfSlicer&)

Default and copy constructors.

operator=

OEConfSlicer &operator=(const OEConfSlicer&)

Assignment operator.

Slice

bool Slice(OEChem::OEMCMolBase&)

Slice the input molecule to remove duplicates.