Subject: CCL: Re: Software for pattern recognition in QSAR studies?

From: Michel Petitjean <ptitjean$at$itodys.jussieu.fr>
Date: Thu, 2 Dec 2004 09:55:24 +0100 (MET)

To: <chemistry$at$ccl.net>
Subj: CCL: Re: Software for pattern recognition in QSAR studies?

Renxiao Wang wrote:
> I am looking for a program that can apply standard pattern recognition
> techniques. Basically, I want to study a number of samples, each of
> which can be characterized by some properties. I would like to classify
> these samples into several groups based on these properties, and then
> derive a QSAR model for each group.
> ...

When all propoerties are non-numerical (e.g. property 1 takes values
A or B or C, property 2 takes value red or green or blue, property 3
takes values: alpha or beta or gamma or delta, etc...), there is
a classification method able to compute the optimal partition,
including the number of classes: very few methods can do this.
Freeware with reference and documentation:
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html#POP

Michel Petitjean,                     Email: petitjean$at$itodys.jussieu.fr
ITODYS (CNRS, UMR 7086)                      ptitjean$at$ccr.jussieu.fr
1 rue Guy de la Brosse                Phone: +33 (0)1 44 27 48 57
75005 Paris, France.                  FAX  : +33 (0)1 44 27 68 14
http://petitjeanmichel.free.fr/itoweb.petitjean.html