Hi all,
i've published a huge amount of descriptor calculation methods (at all
78 classes). This enables you to calculate, e.g. up to 3500 descriptors.
The definitions for the CESTATE can be found in the publications using
JOELib:
http://www-ra.informatik.uni-tuebingen.de/software/joelib/users.html
If you are interested there is now also the AtomPair descriptor
available ! Please let me know, if you will use it, because a detailed
analysis can eventually be used to publish a paper. So, be a nice
scientist and let me know !!!
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
--
Never mistake motion for action.
E. Hemingway
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