OBROTAMER(1)             General Commands Manual (urm)            OBROTAMER(1)

NAME
     obrotamer - generate conformer/rotamer coordinates

SYNOPSIS
     obrotamer filename

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.

ENVIRONMENT
     OB_RANDOM_SEED
           Seed for pseudo random number generator; random seed is used if
           unset or null.  This feature is effective if Open Babel is built
           with -DOB_USE_OBRANDOMMT cpreprocessor flag (will be automatically
           enabled when version 4 is released).

EXAMPLES
           obrotamer baseconformer.sdf > rotamer1.sdf

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

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

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

AUTHORS
     Open Babel is developed by a cast of many, including current maintainers
     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
     have contributed fixes and additions.  For more contributors to Open
     Babel, see <https://openbabel.org/docs/Introduction/thanks.html>

COPYRIGHT
     Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
     Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other
     contributors.

     This program is free software; you can redistribute it and/or modify it
     under the terms of the GNU General Public License as published by the
     Free Software Foundation version 2 of the License.

     This program is distributed in the hope that it will be useful, but
     WITHOUT ANY WARRANTY; without even the implied warranty of
     MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU General
     Public License for more details.

Open Babel 3.2                   May 26, 2026                   Open Babel 3.2