roundtrip man page
roundtrip — a comparison program for testing roundtrip conversion
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
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other contributors.
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