roundtrip(1) User's Reference Manual roundtrip(1)NAMEroundtrip — a comparison program for testing roundtrip conversion
SYNOPSISroundtrip 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 ALSObabel(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 MERCHANTABIL‐
ITY 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
