OMEGA is a tool for generating 3D conformations of molecules. OMEGA provides 2 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).
The minimal input into OMEGA is a file of molecules, with all stereocenters defined (see flipper below) in any readable format. The minimal output is a file of molecules with conformations.
The OMEGA distribution comprises 2 applications:
- Generates conformations for molecules in the input file
- Removes molecules in the input file that do not conform to a set of physico-chemical properties
- Molecules should be processed through FILTER before using OMEGA
The following utility programs are also included in this distribution:
Conformations from OMEGA can be used as input into several other OpenEye tools, including OEDocking, ROCS, and Freeform.