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1 GREYC - Groupe de Recherche en Informatique, Image, Automatique et Instrumentation de Caen 2 Equipe Image - Laboratoire GREYC - UMR6072 GREYC - Groupe de Recherche en Informatique, Image, Automatique et Instrumentation de Caen 3 LCMT - Laboratoire de chimie moléculaire et thioorganique

Abstract : Graph kernels provides a framework combining machine learning and graph theory. However, kernels based upon the molecular graph, which can not distinguish stereoisomers, are unable to predict properties which differs among stereoisomers. This article presents a graph kernel which takes into account chirality, and is used in combination with a classical graph kernel to predict the optical rotation of molecules.

Keywords : Chemoinformatics Graph kernel Chirality





Author: Pierre-Anthony Grenier - Luc Brun - Didier Villemin -

Source: https://hal.archives-ouvertes.fr/



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