roundtrip man page

roundtrip — a comparison program for testing roundtrip conversion


roundtrip filename filename


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.


If 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

See Also


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


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>


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