OEConfSlicer

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(const OESliceEnsembleOptions& opts = OESliceEnsembleOptions())

Constructor.

Slice

bool Slice(OEChem::OEMCMolBase&)

Slices the input molecule to remove duplicates.