OEConfSlicer

Attention

PRELIMINARY-IMAGE 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

The OEConfSlicer class defines the following public methods:

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.