Overview

OMEGA is a tool for generating 3D conformations of molecules. It provides two different methods for conformation generation: torsion driving and distance geometry. The torsion driving method works best on molecules that do NOT contain large, flexible rings, while the distance geometry method works for all molecules but has been designed for molecules that do contain large, flexible rings (macrocycles).

OMEGA can be used with various preset modes that generate conformers suitable for different downstream applications.

• classic: The classic mode is the original customizable OMEGA interface.

• rocs: The rocs mode generates conformers for ROCS.

• fastrocs: The fastrocs mode generates conformers for FastROCS.

• pose: The pose mode generates conformers for OEDocking.

• dense: The dense mode generates conformers for Freeform.

• macrocycle: The macrocycle mode uses a different algorithm than the other modes and is designed for conformation generation of molecules that contain large, flexible rings (macrocycles).