For us it is only a real issue when dealing with FBDD structures, where
multiple ligands can be found in a single crystal structure. I wrote a
thin python wrapper around elbow (phenix's restraints generator) to give
each ligand a unique name, which takes care of that problem. This way I
can place all found ligands into the same structure w/o having to worry
about interference, plus it is compatible with all refinement programs.
What would be the point of implementing a unique solution to coot, which
handles multiple ligands of the same name in one structure, if none of
the refinement programs could cope? The way coot handles this now is
fine, and I would second Miguel's comments, please don't fix what ain't
broke.
Cheers,
Carsten
-----Original Message-----
From: Mailing list for users of COOT Crystallographic Software
[mailto:[email protected]] On Behalf Of Nat Echols
Sent: Tuesday, January 24, 2012 3:05 PM
To: [email protected]
Subject: Re: [COOT] New restraints, same name
On Tue, Jan 24, 2012 at 11:59 AM, Miguel Ortiz Lombardia
<[email protected]> wrote:
> And really, is it so hard to give a unique identifier to each ligand?
I'm pretty sure it really is difficult (or at least inconvenient) for
the people at drug companies, because I've heard a few of them
complain about issues like this before (not necessarily with Coot).
-Nat
