1roundtrip(1)                User's Reference Manual               roundtrip(1)
2

NAME

4     roundtrip — a comparison program for testing roundtrip conversion
5

SYNOPSIS

7     roundtrip filename filename
8

DESCRIPTION

10     The roundtrip program is essentially a "chemical diff." That is, it will
11     return with an error if two files do not have the same number of atoms,
12     the same number of molecules, and where appropriate, the same element and
13     coordinates for each atom.
14

OPTIONS

16     If given two filenames, roundtrip will guess the file format from the
17     extension.
18

EXAMPLES

20     Compare two files created via a roundtrip test
21           roundtrip 3d.sdf 3d.xyz
22

SEE ALSO

24     babel(1)
25
26     The web pages for Open Babel can be found at: <http://openbabel.org/>
27

AUTHORS

29     Open Babel is developed by a cast of many, including currrent maintainers
30     Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
31     have contributed fixes and additions.  For more contributors to Open
32     Babel, see <http://openbabel.org/wiki/THANKS>
33

35     Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
36     Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other
37     contributors.
38
39      This program is free software; you can redistribute it and/or modify it
40     under the terms of the GNU General Public License as published by the
41     Free Software Foundation version 2 of the License.
42
43      This program is distributed in the hope that it will be useful, but
44     WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL‐
45     ITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public
46     License for more details.
47
48Open Babel 2.2                   July 4, 2008                   Open Babel 2.2
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