[Debian-med-packaging] AutoDock/Grid/ToolKit Status

[Steffen Moeller]

Dear all,

I spent my most recent nights with the AutoDockToolkit. It is a set of
python packages that can visualise protein structures, their ligands and
electrochemical properties of various sorts. It is a rather classical
program to investigate the docking of ligands to their receptors and ...
well ... something nice to have for our distribution.

Upstream distributes the MGLTools as one big bunch of a tar file that
itself contains other tar files. I prepared Debian packages for each of
the contained tar files and somehow I feel that what I should have done
instread was to refer directly to the upstream CVS server to allow for
immediate partial updates. Well, I can still do that.

The sources do build out of the box, except for the opengltk package
that needs to fiddle with /usr/include/GL/gl.h, which of course is a
serious show stopper. I wasted some hours on attempting to resolve that
by some #defines that I would add to the SWIG bits, feel free to follow
suite, I failed.

The packages I prepared are as stable or unstable as upstream's sources
are, so I feel. I'll try again on an i386 platform next year rather than
this amd64 laptop. Anybody interested to peek a boo at AutoDock should
however have sufficient material now. I'd also be interested to learn
about your opinions on the compatibility with Debian with respect to the
license of the ADT. Some not 100% required libraries seem incompatible,
while ADT itself seems a regular "free to Academics"-kind of tool.
AutoDock/Grid itself was recently put under the GNU license.

Best

Steffen