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obrotamer — generate conformer/rotamer coordinates

Authors

       Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris  Morley,
       Michael Banck, and innumerable others who have contributed fixes and additions.  For more contributors to
       Open Babel, see <http://openbabel.org/wiki/THANKS>

Description

       The  obrotamer  tool can be used as part of a conformational search by generating random isomers based on
       rotating dihedral angles. These rotamers are not conformers  --  that  is,  obrotamer  does  not  perform
       geometry  optimization  after  generating  the  rotamer  structure.  The  obminimize tool can do geometry
       optimization using molecular mechanics.

Examples

obrotamerbaseconformer.sdf>rotamer1.sdf

       Generate a random rotational isomer of baseconformer.sdf and write it to rotamer1.sdf

Name

       obrotamer — generate conformer/rotamer coordinates

See Also

obabel(1), obenergy(1), obfit(1), obgrep(1), obminimize(1), obrotate(1).

       The web pages for Open Babel can be found at: <http://openbabel.org/>

Synopsis

obrotamerfilename

See Also