Dear Chris, dear All,
This is a slightly tricky problem. The ChemComp definitions are in
principle global reference data, that you would not want to be editable.
You would not want every student to have his own, hand-modified version of
Alanine, or (more realistically) modifying some penicillin derivative
that was already being used in someone elses project. On the other
hand, this does mean that you need write access in order to download
any new ChemComps.
In the new machinery we are working on (months away at this point) we
should allow ChemComps to kept in one of several different directories,
including remote servers. The details of this are all to be worked out,
though.
Wim can maybe give a more detailed answer.
Yours,
Rasmus
---------------------------------------------------------------------------
Dr. Rasmus H. Fogh Email: [log in to unmask]
Dept. of Biochemistry, University of Cambridge,
80 Tennis Court Road, Cambridge CB2 1GA, UK. FAX (01223)766002
On Thu, 1 Dec 2005, Chris MacRaild wrote:
> Hi,
>
> On upgrading Analysis to 1.0.7 recently one of our projects failed to
> open due to a missing xml file in ccpnmr1.0/data/ccp/chemComp/other
>
> We tracked down the problem to the fact that the offending file had been
> created when the relavant molecular system had been created (we used
> Format Converter from within Analysis to load the sequence from the PDB,
> and an ammonium ion in the PDB had inadvertantly been included in the
> molecular system).
>
> I'm not sure whether this is the intended behaviour, but writing such
> project-specific data to this location rather than with the rest of the
> project files has obvious implications for project portability. It also
> means that non-standard molecules cannot be created/manipulated by users
> without write acccess to the ccpnmr installation directories.
>
> Clearly ours is a trivial example - the ammonium has no real place in
> our molecular system - but the issue seems a bit more general.
>
>
> Chris MacRaild
>
|