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Old 01-02-2008, 10:01 PM
Steffen Moeller
 
Default Bug#458811: ITP: mgltools -- preparation of proteins and ligands to analyse their binding

Package: wnpp
Severity: wishlist
Owner: Steffen Moeller <steffen_moeller@gmx.de>

* Package name : mgltools
Version : 1.5.0
* URL : http://mgltools.scripps.edu
* License : various custom non-free, mostly academia-only
Programming Lang: Python
Description : preparation of proteins and ligands to investigate their binding

The package comprises AutoDockTools, Python Molecular Viewer, Vision and
many helping smaller python libraries which shall all become available
as Debian packages ... if their license permits. The essential mslib
library for instance comes with binaries which should not go into
Debian. The analysis itself is performed with AutoDock, which was
recently made available under the GPL.

Upstream is very supportive but their binary-only libraries are of a
third party. This set of tools is well known across biochemistry and
computational/structural biology. This ITP should be out and then we
will see how to compromise for something that might fit into Debian.

The current state of the packaging effort can be inspected in the
Debian-Med svn repository at
http://svn.debian.org/wsvn/debian-med/trunk/packages/mgltools/?rev=0&sc=0



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