[Dock-fans] Re: Dock-fans Digest, Vol 13, Issue 20

Jose A zyclopia at gmail.com
Fri Jul 29 11:00:00 PDT 2005


Dear Oshik:

I had the same problem you have described so far with spehere selector
and got mine to run properly. In my case, I had forgotten to include a
header (and footer?) to the mol2 file I was trying to use.

basically I had the a single line for a single atom guiding the
selction of spheres. I opened up a random mol2 file from another file
and copied and pasted everything from "@<tripos>molecule" to
"@<tripos>atom" as a header, and on the bottom I threw in the
@<tripos>substructure line (and the one one following that) as a
"footer". I am not sure everything I beefed up the mol2 file with is
necessary, but this gave me the results I wanted. If anybody else
cares to elaborate on this, we will be grateful...what is the minimum
header(footer?) nesessary for sphere selector to work properly?

hope this solves your problem Oshik,

Jose
> 
> ------------------------------
> 
> Message: 3
> Date: Wed, 27 Jul 2005 20:51:47 -0700
> From: Terry Lang <terry at cgl.ucsf.edu>
> Subject: Re: [Dock-fans] sphere_selector problems
> To: oshikseg at post.tau.ac.il
> Cc: 'dock-fans' <dock-fans at docking.org>
> Message-ID: <42E85653.6040902 at cgl.ucsf.edu>
> Content-Type: text/plain; charset=windows-1255; format=flowed
> 
> Dear Oshik,
> 
>         There are several things that may be wrong:
> 
> 1)  sphere_selector may not be working on your operating system for some
> reason.  You can test this by running the demo.
> 2)  there is something wrong with the format of your files
> 3)  there is something wrong the code
> 
> If the problem is 2 or 3, then you will need to send me your files so I
> can diagnose the issue.  It is a bit difficult to provide more
> information based on what you have posted so far.
> 
> Good luck,
> Terry
> 
> oshikseg at post.tau.ac.il wrote:
> 
> >hello!
> >I am still having  problems with the "sphere_selector" program. I give the right
> >input files in the right order but I still  don't get any output file.
> >I will be grateful if you can send me two files (.sph &.mol2 ) so that i can
> >check the program itself.
> >
> >Sincerely
> >oshik segev



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