[ghemical-devel] New Molecular Editor links

[Tommi Hassinen]

On Wed, 26 Jan 2005, Geoff Hutchison wrote:

> Hi guys,
>
> I ran across two new open source molecular editors recently.
>
> GAMGI - General Atomistic Modelling Graphic Interface
> http://gamgi.org/
>
> Gabedit - a GUI to Gaussian, Molcas, Molpro, and MPQC using Gtk+
> http://lasim.univ-lyon1.fr/allouche/gabedit/
>
> GAMGI looks like it's in very early development, but offers some
> interesting features as far as adding text and other objects to a
> scene. Gabedit has a *lot* of features, though the rendering is pretty
> crude and sometimes the interface is a little strange.

Hello,

and thanks for the links ; I browsed them through...

> Maybe some "cross-pollination" between Ghemical and some other editors
> might help. I'm doing some heavy work on Open Babel right now, but I'd
> like to work on supporting QM data in Babel "real soon now," which
> would make it easier for programs like Ghemical to import eigenvectors,
> cubes, etc. from other QM packages.

Yep, good ideas/code from other editors are most welcome. On the other
hand, having alternative editors is also an important goal. For example
the java editor JMol is very interesting, and very rapidly developing
project offering some unique features (applets in a web browser, although
I found a bonobo-object wrapper plugin for Mozilla that could work the
same way). Packing modules for certain functionality in libraries and
making it accessible in other programs is helpful for all projects.
OpenBabel is such a module for file operations, and I'm trying to make
libghemical a module for molecular mechanics stuff (and an interface in
some QM programs).

My time mostly goes now in my own molecular mechanics-related work, but
I'm trying to kick the ghemical/libghemical release ahead as well. The
mopac7 library is now ready, but what I still need is some testing (I
might need to check/update the ghemical file format reader/writer in OB,
and do some changes in the --enable-mpqc configure option).

Regards,

	Tommi