[Dockdev] sphere_select: advanced sphere selection program

[Andrew Magis]

A new package is available for download from the Contributed Code section of
the UCSF DOCK website:

http://dock.compbio.ucsf.edu/Contributed_Code/index.htm

Sphere_select is an updated version of the DOCK suite package
sphere_selector which allows much greater flexibility to the user.  Whereas
before a MOL2 file containing selection coordinates was required, now
spheres can be selected based on MOL2 or PDB coordinates, individual atoms
in the receptor file, or spheres in the sphere file.  In addition,
sphere_select can automatically write out the PDB of the selected spheres
for easy visualization.

As an example, you may have a PDB receptor file for which spheres have been
generated, but no sample ligand in MOL2 format.  Instead you can pass
sphere_select the sphere file, the original receptor PDB file, an atom
number, and a radius, and the program will select all spheres within the
radius of that atom.  Alternatively you could pass sphere_select the sphere
file, a radius, and a sphere number, and the program will select all spheres
within the radius of the specified sphere.  MOL2 and PDB file formats are
automatically detected.

Source code, makefile, and detailed instructions are included in the
tarball.  Please contact me if you have any questions, comments, or
suggestions.

Andrew Magis
University of Florida
andrewmagis at gmail.com
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