ROUNDTRIP(1)

💅 ROUNDTRIP(1) 💅

okay so welcome to the roundtrip page, bestie — it lives in your User's Reference Manual and it's literally the vibe-check tool for your file conversions 🦋

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✨ NAME ✨

roundtrip — a comparison program for testing roundtrip conversion 🎀

🌸 SYNOPSIS 🌸

roundtrip filename filename

💖 DESCRIPTION 💖

The roundtrip program is essentially a "chemical diff." no cap 🧪✨

What that means, bestie: 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. it's giving strict bestie energy, and honestly? iconic 👑

so basically if your conversion dropped an atom somewhere, roundtrip WILL find out. it does not miss 💀

🫶 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

🌈 SEE ALSO 🌈

• obabel(1).
• The web pages for Open Babel can be found at: <https://openbabel.org/>

🧚 AUTHORS 🧚

Open Babel is developed by a cast of many, including current maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. for more contributors to Open Babel, see <https://openbabel.org/docs/Introduction/thanks.html> 💜

👑 COPYRIGHT 👑

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. Some portions Copyright (C) 2001-2007 by Geoffrey R. Hutchison and other contributors.

This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License.

This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. see the GNU General Public License for more details.

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💀 real talk though: no warranty, no promises — read the GPL if you want the full tea.

okay that's the whole page, mwah 🫶 this is Open Babel 3.2, dated May 26, 2026 — slay, go diff your molecules, bestie 🌸💅✨