DragonFly On-Line Manual Pages

roundtrip(1)        DragonFly General Commands Manual (urm)       roundtrip(1)

NAME
     roundtrip - a comparison program for testing roundtrip conversion

SYNOPSIS
     roundtrip filename filename

DESCRIPTION
     The roundtrip program is essentially a "chemical diff." That is, it will
     return with an error if two files do not have the same number of atoms,
     the same number of molecules, and where appropriate, the same element and
     coordinates for each atom.

OPTIONS
     If given two filenames, roundtrip will guess the file format from the
     extension.

EXAMPLES
     Compare two files created via a roundtrip test
           roundtrip 3d.sdf 3d.xyz

SEE ALSO
     babel(1)

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

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>

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 2.2                   July 4, 2008                   Open Babel 2.2