Re: [PyMOL] Special word to select ligand?

[Markus H. <mh...@cd...>]

This might help, thanks.

I'm trying to write a script that will generate a view of a bound ligand in the active site and wanted to automate things as best as I could.  I'll test something like 

byres (organic and symbol N) 

and see how far this will get me.

Cheers!

-----Original Message-----
From: Gianluca Santoni [mailto:gia...@ib...] 
Sent: Wednesday, August 20, 2014 1:27 AM
To: pym...@li...
Subject: Re: [PyMOL] Special word to select ligand?

Not sure if this could help, but if you know which particular kind of atom X characterizes your ligand, I would go with

byres (organic and symbol X)


On 8/19/14 11:32 PM, Markus Heller wrote:
> Hi,
>
> I'm wondering if the following exists: a special word to select the ligand.  The expression "organic" will select all organic molecules *including* buffer and other molecules that are artifacts from crystallization.  Is there a way (surely there must be, so I'd better say has somebody done this already? ;-)) to select the organic molecule with the largest mass or highest number of heavy atoms?  Chances are this would select th eligand.
>
> Thanks and Cheers
> Markus
>


--
Gianluca Santoni,
Dynamop Group
Institut de Biologie Structurale
6 rue Jules Horowitz							
38027 Grenoble Cedex 1						
France	
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