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obconformer — generate conformer 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  obconformer tool can be used as part of a conformational study by generating random conformers using
       a Monte Carlo search. The best conformer out of the batch of conformers will be output, after taking  the
       supplied number of geometry optimization steps. By default, obconformer uses the MMFF94 force field.

Examples

obconformer250100baseconformer.sdf>rotamer1.sdf

       Generate  the  best  conformer  (out  of 250) of baseconformer.sdf and write it to rotamer1.sdf after 100
       geometry optimization steps

Name

       obconformer — generate conformer 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

obconformer#-of-conformers#-of-optimization-stepsfilename[forcefield]

See Also