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Multiclass Molecular Knowledge Framework for Product and Process Design

Korichi, Mourad and Gerbaud, Vincent and Floquet, Pascal and Meniai, A.-Hassan and Nacef, Saci and Joulia, Xavier Multiclass Molecular Knowledge Framework for Product and Process Design. (2006) In: 16th European Symposium on Computer Aided Process Engineering (ESCAPE 16) and 9th International Symposium on Process Systems Engineering, 17-19 July 2006 , Garmisch PartenKirschen, Allemagne .

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Official URL: http://dx.doi.org/10.1016/S1570-7946(06)80158-6

Abstract

Computer Aided Product Design (CAPD) is widely used in process system engineering as a powerful tool for searching novel chemicals. The crucial steps in CAPD are the generation of candidate molecules and the estimation of properties, especially when complex molecular structures like flavors are sought. In this paper, we present a multiclass molecular knowledge framework which is based on chemical graph theory and chemical knowledge. Three kinds of functional groups are defined: elementary, basic and composed groups. These serve to generate four classes of knowledge that can be useful for property estimation and molecular design. An Input/output structure basing on XML language is defined to favour the interoperability between softwares.

Item Type:Conference or Workshop Item (Paper)
Additional Information:Published in Computer Aided Chemical Engineering Vol. 21, Part 1, 2006, pp. 889-894 Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Computer Aided Chemical Engineering website : http://www.sciencedirect.com/science/bookseries/15707946
Audience (conference):International conference proceedings
Uncontrolled Keywords:
Institution:Other partners > Université Kasdi Merbah Ouargla (ALGERIA)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Other partners > Université Mentouri Constantine - UMC (ALGERIA)
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
Other partners > Université Ferhat Abbas Sétif - UFAS (ALGERIA)
Laboratory name:
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Deposited By:Vincent GERBAUD

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