1roundtrip(1) User's Reference Manual roundtrip(1)
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4 roundtrip — a comparison program for testing roundtrip conversion
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7 roundtrip filename filename
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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.
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16 If given two filenames, roundtrip will guess the file format from the
17 extension.
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20 Compare two files created via a roundtrip test
21 roundtrip 3d.sdf 3d.xyz
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24 babel(1)
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26 The web pages for Open Babel can be found at: <http://openbabel.org/>
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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>
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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.
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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