Abstract
Chemoinformatics aims to predict molecule’s properties through informational methods. Some methods base their prediction model on the comparison of molecular graphs. Considering such a molecular representation, graph kernels provide a nice framework which allows to combine machine learning techniques with graph theory. Despite the fact that molecular graph encodes all structural information of a molecule, it does not explicitly encode cyclic information. In this paper, we propose a new molecular representation based on a hypergraph which explicitly encodes both cyclic and acyclic information into one molecular representation called relevant cycle hypergraph. In addition, we propose a similarity measure in order to compare relevant cycle hypergraphs and use this molecular representation in a chemoinformatics prediction problem.
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Gaüzère, B., Brun, L., Villemin, D. (2013). Relevant Cycle Hypergraph Representation for Molecules. In: Kropatsch, W.G., Artner, N.M., Haxhimusa, Y., Jiang, X. (eds) Graph-Based Representations in Pattern Recognition. GbRPR 2013. Lecture Notes in Computer Science, vol 7877. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-38221-5_12
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DOI: https://doi.org/10.1007/978-3-642-38221-5_12
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