[ghemical-devel] molecular surface

[Joerg K. Wegner]

Hello,

 >I've always wondered if we could hack that a bit to store information
 >in the file format. That way you could display surfaces/cube data
 >around the molecule and use Ghemical for a viewer for other program
 >data. (Displaying MOs from other programs would be great too, but
 >that's a different subject.)

BTW, i'm extremely interested in surface properties for descriptor 
calculation tasks and pharmacophore models !!!!

Please let me know any further progresses in this direction, i promise i 
will add some nice surface descriptors and pharmacophore models to 
JOELib, if i'm able to activate this interface correctly (or a student 
will do this).

Unfortunately during the semester it's really hard to find time for such 
things ... and some example code, like the simple_test (mmtest) class 
would help me very much, because i'm not that familiar with your API.

Regards, Joerg

-- 
Dipl. Chem. Joerg K. Wegner
Univ. Tuebingen, Computer Architecture, Sand 1, D-72076 Tuebingen, Germany
Tel. (+49/0) 7071 29 78970, Fax (+49/0) 7071 29 5091
E-Mail: mailto:wegnerj@informatik.uni-tuebingen.de
WWW:    http://www-ra.informatik.uni-tuebingen.de