[Dock-fans] out_scored.mol2 file

Terry Lang terry at cgl.ucsf.edu
Wed Aug 31 11:48:55 PDT 2005


Dear Oshik,

          The contents of the out_scored file is best scoring pose for 
each of the molecules in your input library.  If you are only seeing one 
molecule in the out_scored file and you have multiple ligands in your 
input file, there may be something wrong.  Otherwise, if you want to see 
multiple poses of the same ligand, you need to set the 
"write_conformations = yes" 

Sincerely,
Terry

oshik segev wrote:

> Hello dock-fans!
> I am getting as out_scored.mol2 file a file with some molecules and 
> when I open it with pymol (for example) I can see one molecule. Is 
> this the molecule with the hightest score ? how can I see the other?
> Best Regardes
> Oshik Segev
>
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-- 
P. Therese Lang
Kuntz and James Labs
UCSF--Chemistry and Chemical Biology
Phone: (415)476-3986

 





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