OverviewΒΆ
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).
OMEGA can be used using various pre-set modes that generates conformers suitable for different downstream applications.
classic
: Theclassic
mode is the original customizable OMEGA interface.
rocs
: Therocs
mode generates conformers for ROCS.
fastrocs
: Thefastrocs
mode generates conformers for FastROCS.
pose
: Thepose
mode generates conformers for OEDocking.
dense
: Thedense
mode generates conformers for Freeform.
macrocycle
: Themacrocycle
mode is different than the other modes, in that it uses a different algorithm, and is suitable for conformation generation of molecules contain large, flexible rings (macrocycles).