Open Babel / News: Recent posts

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... read more

I am very happy to finally announce the release of Open Babel 2.3.1, a major update release of the open source chemistry toolbox.

Open Babel has been downloaded nearly 200,000 times and is used in over 45 projects and over 400 publications.
http://www.jcheminf.com/content/3/1/33

This release represents a major bug-fix-release and should be a stable upgrade, strongly recommended for all users of Open Babel. Many bugs and enhancements have been added in the last year since the 2.3.0 release.... read more

After much delay, the first academic paper on Open Babel has been published in the open access Journal of Cheminformatics.

http://www.jcheminf.com/content/3/1/33

Over 400 articles using babel have been published, and we discuss the development of Open Babel over the last 10 years, the organization and structure of the code, major features, and highlight a range of interesting uses.

Please consider citing this work if you use Open Babel in a publication.

Pre-registration is now open for the 2nd Open Babble, a hands-on Open Babel workshop presented by Open Babel developers. This will take place on July 5-6 2011 at the Unilever Centre in the Dept of Chemistry, University of Cambridge, UK.

The workshop will start on the afternoon of the 5th July, and finish on the evening of the 6th. The precise topics to be covered will depend on the attendees’ interests but we anticipate covering topics such as how to get the most from the Open Babel command line applications and the GUI, to writing Python scripts and developing software based on the Open Babel library.... read more

I am very happy to finally announce the release of Open Babel 2.3.0, the next major release of the open source chemistry toolbox.

Open Babel has been downloaded over 160,000 times and is used in over 40 projects.

This release represents a major update and should be a stable upgrade, strongly recommended for all users of Open Babel. Highlights include a completely rewritten stereochemistry engine, Spectrophore descriptor generation, 2D depiction, improved 3D coordinate generation, conformer searching, and more. Many formats are improved or added, including CIF, PDBQT, SVG, and more. Improved developer API and scripting support and many, many bug fixes are also included.... read more

The upcoming release of Open Babel version 2.3 will incorporate the Spectrophore(TM) descriptor code kindly provided by the Belgian computational chemistry service company Silicos NV.

A Spectrophore(TM) is a descriptor that is derived from the three-dimensional property space surrounding molecules. Properties which are currently included in the calculation of a Spectrophore(TM) include partial atomic charges, atomic lipophilicity values, atomic electrophilicity values, and an atomic shape deviation parameter. Additional atomic properties can easily be added to the code.... read more

I am very happy to finally announce the release of Open Babel 2.2.2, the latest stable version of the open source chemistry toolbox.

This release represents a major bug-fix release and is a stable upgrade, strongly recommended for all users of Open Babel. While there may not be many new features, many crashes and other bugs have been fixed since 2.2.1 and 2.2.0.

What's new? See the full release notes at:
http://openbabel.org/wiki/Open_Babel_2.2.2... read more

I am very happy to finally announce the release of Open Babel 2.2.0, the latest stable version of the open source chemistry toolbox.

This release represents a major update and should be a stable upgrade, strongly recommended for all users of Open Babel. Highlights include improved force fields and coordinate generation, conformer searching, enhanced plugins including molecular descriptors, filters, and command-line transformations. Many formats are improved or added, including CIF, mmCIF, Gaussian cube, PQR, OpenDX cubes, and more. Improved developer API and scripting support and many, many bug fixes are also included.... read more

A paper on the Python interface to OpenBabel, Pybel, has just been published in the new Open Access journal, Chemistry Central Journal:

Noel M O'Boyle, Chris Morley and Geoffrey R Hutchison. Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit. Chemistry Central Journal 2008, 2, 5. http://dx.doi.org/10.1186/1752-153X-2-5

Pybel allows cheminformaticians to rapidly develop Python scripts that manipulate chemical information. It is open source, available cross-platform, and offers the power of the OpenBabel toolkit to Python programmers.... read more

Due to slow performance with the SourceForge.net webserver, we have moved the Open Babel website to:

http://openbabel.org/

The Open Babel project is pleased to announce the release of Open Babel 2.1.1, the latest stable version of the open source chemistry toolbox.

This release represents a stable bug-fix release and is highly recommended for all users, even those who have not had problems with 2.1.0. It includes fixes for several important crashes, and many, many bug fixes and improvements.

What's new? See the full release notes at:
http://openbabel.sourceforge.net/wiki/Open_Babel_2.1.1... read more

The Open Babel project is extremely proud to announce the release of Open Babel 2.1.0, the latest stable version of the open source chemistry toolbox.

This release represents a major update and should be a stable upgrade, strongly recommended for all users of Open Babel. Highlights include a new framework for molecular mechanics force fields, a framework for canonical, unique atom numbering (i.e., an open source canonical SMILES implementation), new scripting interfaces in Ruby and Java, enhancements to the developer API, several highly-requested file formats, and many, many bug fixes and improvements.... read more

In September 2006, Open Babel won one of three 2006 Blue Obelisk awards for open chemistry. Awards also went to the CDK project and Jmol.

The award reflects 5 years of Open Babel providing key elements for open source chemistry software development and a full-featured toolbox for "speaking" the wide range of chemical representations on computers. Currently over 70 common chemical file formats are supported, along with a variety of tools for manipulating chemical data and developing custom software.... read more

I'm very pleased to announce that Craig James of eMolecules, Inc. donated a considerable amount of code to Open Babel today. eMolecules provides an open access search database at http://www.emolecules.com/ with a "mission to discover, curate and index all of the public chemical information in the world, and make it available to the public."

(Incidentally, eMolecules uses Open Babel under the hood.)... read more

The Open Babel project is extremely proud to announce the release of Open Babel 2.0.2, the latest stable version of the free chemistry file translation program and chemistry software library.

This release represents a bug-fix release and should be a stable upgrade, strongly recommended for all users of Open Babel. Highlights include a large number of SMILES and SMARTS bug fixes, several crashes fixed, and countless bug fixes.... read more

After a few minor hiccups, the Subversion repository is now active, and the old CVS repository has been disabled. The "SVN" access should allow fast, easy access for both developers and regular users alike to the latest code for both development (trunk) and stable branches.

A few useful tips...
* To monitor changes to the repository, check out CIA (this also offers an RSS feed):
http://cia.navi.cx/stats/project/OpenBabel... read more

The Open Babel project is extremely proud to announce the release of Open Babel 2.0.1, the latest stable version of the free chemistry file translation program and chemistry software library.

This release represents a bug-fix release and should be a stable upgrade, strongly recommended for all users of Open Babel.

Highlights include improved memory usage, fixes for compilation problems on AIX, Solaris, Fedora Core, and with the new GCC-4.1 compiler. Several crashes were fixed, and significantly improved scripting wrappers for Perl and Python are available. Support for Cygwin and countless bug fixes are also included.... read more

The Open Babel project is extremely proud to announce the release of Open Babel 2.0.0, the latest stable version of the free chemistry file translation program and chemistry software library. This release marks the fourth "birthday" of the Open Babel project and a milestone for a stable, flexible interface for developers and users alike.

OpenBabel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling, computational chemistry and related areas.... read more

A new mailing list OpenBabel-Repository @ lists.sourceforge.net has been created:

List subscribe/unsubscribe: http://lists.sourceforge.net/mailman/listinfo/openbabel-repository
List archives: http://sourceforge.net/mailarchive/forum.php?forum_id=45088

The list is for submissions and discussions of the Open Babel test file repository, an open resource for chemical files designed for testing cheminformatics programs like Babel. For more information on the repository, see: http://openbabel.sourceforge.net/repository/

A new mailing list has been created: OpenBabel-Scripting @ lists.sourceforge.net.

List subscribe/unsubscribe: http://lists.sourceforge.net/lists/listinfo/openbabel-scripting
List archives: http://sourceforge.net/mailarchive/forum.php?forum_id=45398

The list is for discussion and development of scripting language support for Open Babel, including Perl and Python "wrappers" for the Open Babel library.

I'm happy to announce the first release of iBabel 1.0, developed and contributed by Chris Swain. This is an AppleScript Studio application that provides a Macintosh OS X graphical front-end for a variety of Cheminformatics tools including Open Babel. To date these include file conversion, SMARTS searching, structure overlaying using Open Babel, a 2D viewer using JChempaint, a 3D molecule viewer using Jmol. As an alternative Marvin can be used for both 2D and 3D display. Other features allow manipulation of multi-structure files.... read more

The Open Babel developers are happy to announce the release of the first public snapshot of the Open Babel test file repository 2005-06-01.

This repository is an open resource for the purposes of test molecules, scripts and results in various chemical file formats. Releases are expected several times a year. The test set includes 39 "canonical" files (including 20 formats) and 47 additional files.... read more