Friday, 23 September 2016

Open Babel 2.4.0 released

As announced by Geoff on the mailing list, Open Babel 2.4.0 is now available to download:
I'm pleased to announce that Open Babel 2.4.0 has finally been released.

This release represents a major update and should be a stable upgrade, strongly recommended for all users.

We intend to move to an annual major release every September, with bug fix releases as needed.

A sample of major new features:
  • Integration of the confab conformer generator
  • Improved partial charge models, including EEM methods, EQeq
  • ECFP radial fingerprints
  • Initial support for ring rotamer / conformer sampling
  • Improved GAFF atom typing and parameterization
  • New PHP scripting bindings
  • Many new file formats, features and bug fixes

For a full list of changes and to download:

Thanks to a cast of many for this release, including:
Alexandr Fonari, Anders Steen Christensen, Andreas Kempe, arkose, Benoit Leblanc, Björn Grüning, Casper Steinmann, Chris Morley, Christoph Willing, Craig James, Dagmar Lenk, David Hall, David Koes, David Lonie, David van der Spoel, Dmitriy Fomichev, Fulvio Ciriaco, Fredrik Wallner, Geoff Hutchison, Heiko Becker, Itay Zandbank, Jean-Noel Avila, Jeff Janes, Joaquin Peralta, Joshua Swamidass, Julien Nabet, Karol Langner, Karthik Rajagopalan, Katsuhiko Nishimra, Kevin Horan, Kirill Okhotnikov, Lee-Ping, Matt Harvey, Maciej Wójcikowski, Marcus Hanwell, Mathias Laurin, Matt Swain, Mohamad Mohebifar, Mohammad Ghahremanpour, Noel O'Boyle, Patrick Avery, Patrick Fuller, Paul van Maaren, Peng Bai, Philipp Thiel, Reinis Danne, Roger Sayle, Ronald Cohen, Scott McKechnie, Stefano Forli, Steve Roughley, Steffen Moeller, Tim Vandermeersch, Tomas Racek, Tomáš Trnka, Tor Colvin, Torsten Sachse, Yi-Shu Tu, Zhixiong Zhao

On a personal note, in particular I'd like to thank Stefano, Steve and Steffen for contributing; not to mention Matt, Matt, Mathias and Maciej and David, David, David and David. Without them, ordering the authors by first name would not have so richly paid off.

As Chris Morley has taken a step back from the project, I did the Windows release for the first time. One change is that now we have a 64-bit version along with the 32-bit. I've also moved to supporting "pip install openbabel" as the primary means of installing the Python bindings - there's already been some work on this for Mac/Linux by Matt Swain and others.

If you have any comments/criticisms or need help, the best place to go is to our mailing list ( or file bugs on Github (click the green "New Issue").

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