roundtrip (1) - Linux Manuals
roundtrip: a comparison program for testing roundtrip conversion
NAMEroundtrip - a comparison program for testing roundtrip conversion
DESCRIPTIONThe 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.
OPTIONSIf given two filenames, roundtrip will guess the file format from the extension.
Compare two files created via a roundtrip test
"roundtrip 3d.sdf 3d.xyz"
AUTHORSAn -nosplit Open Babel is developed by a cast of many, including currrent maintainers An Geoff Hutchison , An Chris Morley , An Michael Banck , and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>
COPYRIGHTCopyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other contributors.