[ghemical-devel] Re: OB-2.0 released

[Geoffrey Hutchison]

Hi all,

Well, Open Babel 2.0 is released. Hopefully this will make it easier  
for Ghemical-2.0 to be released.

One thing I'm interested to try is to allow Open Babel to access  
libghemical for SMILES -> coordinate generation. The idea would be to  
have OB check for libghemical, do a simple structure layout  
preserving chirality, stereochemistry, etc. and then call libghemical  
to do a geometry optimization.

I know that JOELib does this now, but it should be really easy to do  
with the existing Ghemical synchronize code and some autoconf work.

Cheers,
-Geoff

> I'm 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.
>
> Highlights of the 2.0 release include a new conversion framework  
> making it easier to develop new translators, dramatically improved  
> support for merging, splitting, and batch conversion, a framework  
> for molecular fingerprints, similarity searching, a fast molecular  
> database format, support for Perl and Python scripting "wrappers,"  
> automatic support for reading .gz (gzip) compressed files, support  
> for the new IUPAC/NIST InChI identifiers and more.
>
> What's new? See the release notes at:
>  http://openbabel.sourceforge.net/RELEASE.shtml
>
> To download, see:
>  http://prdownloads.sourceforge.net/openbabel/openbabel-2.0.0.tar.gz
>
> For more information, see the project website at:
>  http://openbabel.sourceforge.net/
>
> Many thanks to all the contributors to Open Babel. Particular  
> thanks go to (in no particular order) Jean Bréfort, Nick England,  
> David Hoekman, Elmar Krieger, Christian Laggner, Chris Morley, and  
> Chris Swain for helping to get this release out the door.
>
> Cheers,
> -Geoff