Re: [QSAR-devel] Re: [Cdk-devel] descriptors list (copy)

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

Hi Uli

> Wogether with a student I am currently working on the TPSA (topological 
> polar surface area, Ertl et al.) and alogP.
Exactly those two group contribution implementations are available in 
JOELib. They were implemented by Stephen Jelfs (formerly Gillet/Willet 
group).

Please see implementations and text definition files in:
joelib/src/joelib/data/plain/*.contribution
joelib/src/joelib/desc/types/LogP,MR,PolarSurfaceArea
joelib/src/joelib/algo/contribution/*

Its in my opiniion really not necessary to invent the wheel twice. The 
only reason for this would be if you don't want to use GPL'ed software, 
because this may critical if you have commercial plans.

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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