roundtrip(1) General Commands Manual (urm) roundtrip(1)

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

obabel(1).

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October 10, 2019 Open Babel 3.1