[Cdk-devel] Re: [QSAR-devel] thoughts on the current QSAR package

[Joerg K. W. <we...@in...>]

Hi,

> Time out on server :(
We got a new cooling system, so the server will be down the whole day.

> I think this actually only refers to the hierarchy of the classes, and not so 
> much on the modelling level, right?
O.k., but such a hirachy might be misleading, at least if one feature 
might fit to two classes.

> At this moment the implementing classes are expected to throw exceptions when 
> parameters are improperly set...
Sounds good, exactly this happens for JOELib, also.

> I would prefer to keep that out of the descriptor class, and more on the IO 
> level... serializing a Double or Integer is quite general... even for a 
> matrix of some type...
Possible, but then you should introduce a mapping for each descriptor 
anywhere else. In fact if separated the descriptor cacluation from the 
result and i force a mapping in the result, so this is done only one 
time for each result class. So, i think this is quite effective.


> BTW, Joerg, I will email you later on the CML...
Perfect !

Kind regards, Joerg

-- 
Dipl. Chem. Joerg K. Wegner
Center of Bioinformatics Tuebingen (ZBIT)
Department of Computer Architecture
Univ. Tuebingen, Sand 1, D-72076 Tuebingen, Germany
Phone: (+49/0) 7071 29 78970
Fax: (+49/0) 7071 29 5091
E-Mail: mailto:we...@in...
WWW:    http://www-ra.informatik.uni-tuebingen.de
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