[Dock-fans] editing sphere_selector

Scott Brozell sbrozell at scripps.edu
Fri Feb 8 18:29:22 PST 2008


Hi,

On Thu, 7 Feb 2008, Ben Keshet wrote:

> Does anyone know if there is an easy way to slightly edit the
> sphere_selector application such that the output file is not always
> selected_spheres.sph, but instead is a user defined?   Does anyone know if

Yes.  It would be straightforward to use another command
argument and fopen argv[4] instead of selected_spheres.sph.

> the contributed code Sphere_select
> (http://dock.compbio.ucsf.edu/Contributed_Code/sphere_select.htm) allows the
> user to name the output file?  

Yes.  I think command option o defines the output filename.

> I want to run dock using a script that runs on several receptors and
> different binding sites, and that would save me renaming the spheres files
> manually.  I have only basic programming skills and knowledge, so please
> take that into account if you have a suggestion for me.

The simplest solution is to rename selected_spheres.sph via unix
command mv in your script or stuff each receptor into a subdirectory.

Scott




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