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* [http://packages.qa.debian.org/a/autodock.html autodock] - the computation * [http://packages.qa.debian.org/a/autogrid.html autogrid] - the preparation of a particular pocket for the computation |
* [http://packages.qa.debian.org/a/autodocksuite.html autodock] - the computation * [http://packages.qa.debian.org/a/autodocksuite.html autogrid] - the preparation of a particular pocket for the computation |
There is a series of applications that are key to many in some special communities. The availability of such in Debian, with accompanying helper applications, may be sufficient reason to make people adopt Debian (or its decendents) as their next Operating System. One such application is AutoDock.
When we are speaking about AutoDock, we are speaking about many different things:
The ?AutoDockSuite: implementing the computation of a change in energy that is experienced when a ligand binds to a receptor. This is manifested in the Debian packages
[http://packages.qa.debian.org/a/autodocksuite.html autodock] - the computation
[http://packages.qa.debian.org/a/autodocksuite.html autogrid] - the preparation of a particular pocket for the computation
The ?AutoDockToolkit: the biological preparation of the receptor and the ligand, which comes in many many Debian packages that offer Python packages. Most known are
[http://packages.qa.debian.org/a/autodocktools.html autodocktools] - packaged separately to prepare a protein structure and the (candidate) ligand for docking
[http://packages.qa.debian.org/m/mgltools-vision.html vision] - packaged as mgltools-vision to graphically specify workflows for protein docking experiments.
So, Debian has all these packages, currently in Sid. The Debianisation is maintained together with many others in the DebianMed SCM system.