[Joelib-devel] Re: [QSAR-devel] Common molecule interface

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

Hi all,

> I don't think anyone can restrict atom pair to match a specific descriptor... 
> it's something like making "windows" a registered trade mark. "Atom pair" is 
> a general term and cannot be restricted to just denote on descriptor.
It's, as i said, a object oriented design question. I prefer as most 
general objects as possible, so if the actual AtomPair supports also a 
distance variable (must not be 1) and an occurence count variable i like 
only one object. If you think this is overhead for all (also primitive) 
Atom-BondWhatever-Atom definitions (greater space complexity) i would 
prefer two different inherited interfaces ?

Nikolas, any comments ?:-)

> Fortunately, we will have dictionaries... where the descriptor "AtomPair" can 
> be explaned... 
Which one ?

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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