[kde-edu]: chemistry

Marcus D. Hanwell marcus at cryos.org
Sun May 23 18:22:23 CEST 2010

On Sunday 23 May 2010 12:12:07 TRINGALINVENT at libero.it wrote:
> Hello everyone,
> I'm a student of chemistry at the university (Trieste, Italy) and I have
> three
> ideas for kde-edu.
> First: Kalzium is a wonderful program, but it could be better if it would
> be integrated with the ICSC database.  Simply add a tool to search a
> molecule by name and display the international chemical safety card that
> contains all the mainly needed informations. The ICSC is a text, so it
> would not take very much
> disk space.

That is a nice idea, and we should look into how easy that would be to do. Do 
you happen to know what the licensing on the data is? This is often the 
biggest barrier to inclusion.

> Second: Avogadro is a program I use very frequently, expecially for organic
> chemistry,  but it isn't part of kde-edu... why? It uses Qt and KDElibs. I
> think that the developers would be happy to include the program in kde-edu
> suite: it is not already well known.

Great to hear from a satisfied Avogadro user. Avogadro is a library used by 
Kalzium in the molecular editor. In KDE 4.5 the system Avogadro library will 
be used directly by Kalzium (before it was a snapshot). I have worked in both 
the Avogadro and Kalzium communities since 2007.

I have been working on a possible addition to KDE Edu, using Avogadro to make 
a standalone KDE editor exposing many of the features of Avogadro. Avogadro 
itself will likely always be a Qt application, although I have looked into 
optionally compiling it against kdelibs in the past. I think this is the 
minimum that would be required for inclusion in a KDE module.

> Third: I, with a professor of analitic chemistry, are writing a program to
> work with chemical equilibria and titrations (drawing titration curves both
> teorical both experimental and finding points of equivalence). If you want
> I can send it to you when it's completed (about at the end of June).
I would certainly be interested in seeing your work when you are ready to 
share it.



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