[ghemical-devel] Re: OB-2.0 released

[Jean Bréfort]

Le dimanche 27 novembre 2005 à 21:09 -0500, Geoffrey Hutchison a écrit :
> 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.

bkchem has code for InChI -> coordinates. This might be interesting too.

Cheers,
Jean

> 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
> _______________________________________________
> ghemical-devel mailing list
> ghemical-devel at bioinformatics.org
> http://bioinformatics.org/mailman/listinfo/ghemical-devel
>