A comparison program for testing roundtrip conversion
Usage
roundtripfilenamefilename
Overview
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.
Options
If given two filenames, roundtrip will guess the file format from the extension.
Examples
Compare two files created via a roundtrip test
roundtrip 3d.sdf 3d.xyz
Releases
4 releases since Debian 5.0 (Lenny); the text changed 2 times.