ANNOUNCE: Open Babel 2.4.0 Released

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ANNOUNCE: Open Babel 2.4.0 Released

Geoffrey Hutchison-3
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 source packages (and eventually binaries)
https://github.com/openbabel/openbabel/releases
https://sourceforge.net/projects/openbabel/files/openbabel/2.4.0/ 

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

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Re: ANNOUNCE: Open Babel 2.4.0 Released

Giovanni Cincilla
Wonderful news! It seems a big step forward. Congrats to you all guys!
I would have a question about it. In the SourceForge page one of the reported new feature/improvment is:

'3D generation: "--gen3d", allow user to specify the desired speed/quality'

I would be interested in exploring such a possibility. How can the speed/quality can be specified? I cannot find this in the general obabel Help (i.e. typing “obabel -H” or “obabel -L gen3D”).
Thanks in advance!
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Re: ANNOUNCE: Open Babel 2.4.0 Released

Geoff Hutchison
Ooh, sorry - I see it didn’t get into the docs. :-(

You can just say:

.. --gen3d fastest

The levels are:
fastest
fast
med or medium
slow or better
slowest or best

The different levels correspond to different # of conformers and optimization steps. For example fastest will skip conformer generation.

Hope that helps,
-Geoff

> On Sep 24, 2016, at 3:20 AM, Giovanni Cincilla <[hidden email]> wrote:
>
> Wonderful news! It seems a big step forward. Congrats to you all guys!
> I would have a question about it. In the SourceForge page one of the
> reported new feature/improvment is:
>
> '3D generation: "--gen3d", allow user to specify the desired speed/quality'
>
> I would be interested in exploring such a possibility. How can the
> speed/quality can be specified? I cannot find this in the general obabel
> Help (i.e. typing “obabel -H” or “obabel -L gen3D”).
> Thanks in advance!
>
>
>
> --
> View this message in context: http://forums.openbabel.org/ANNOUNCE-Open-Babel-2-4-0-Released-tp4659490p4659498.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
> ------------------------------------------------------------------------------
> _______________________________________________
> OpenBabel-discuss mailing list
> [hidden email]
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss


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Re: ANNOUNCE: Open Babel 2.4.0 Released

Giovanni Cincilla
That's great Geoff!
Thank you for the info and congrats again for the new OB version!
Gio