[Dock-fans] how to sort the result mol2 file?

[Scott Brozell]

Hi,

On Thu, 9 Apr 2009, CAI Qixu wrote:

> I used DOCK6.2 energy-score to get a result file (mol2 file) which contains
> 15000 molecules. Is there a method to sort the molecules by the grid score
> to a new mol2 file?

I don't know a way to do this with a UNIX one liner in the spirit of 
http://blur.compbio.ucsf.edu/pipermail/dock-fans/2008-July/001664.html

grep '##########    Grid Score:' file.mol2 | sort -n -k4
could be the start of a shell script.

This would also be straightforward in perl, python or your favorite
scripting language - which includes C++ with the STL; in fact, you could
use existing dock code to read and write mol2's ...

Scott