[Debian-med-packaging] Bug#580670: autodocktools: Please split out non-gui/biochemistry-oriented python bits

[Michael Banck]

Package: autodocktools
Version: 1.5.4.cvs.20090603-1
Severity: wishlist

Hi,

I looked at the autodocks plugin for pymol, and unfortunately it seems
to require a couple of scripts from autodocktools (while it is BSD
licensed otherwise):

prepare_receptor4.py
prepare_flexreceptor4.py
prepare_ligand4.py
prepare_gpf4.py
prepare_dpf4.py

Those in term require (at least) mgltools-molkit (which again requires
mgltools-mglutil, but has no Depends on it, I think that's a bug) and
the AutoDockTools.MoleculePreparation class from autodocktools itself.

So having those (and any other non-GUI/biochemsitry oriented python
files) split out into its own (support) package which autodocktools
would depend on would be great - users of the pymol autodock plugin
would not have to download the full mgltools/autodocktools suite (which
runs at 100+ MB here).


Thanks you for considering,

Michael

PS: AutoDock Vina has been released as Open Source, not sure you saw:
http://mgl.scripps.edu/forum/viewtopic.php?f=12&t=889&sid=cf91d83c6960dcb75fed469a1c6e7803

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