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Step-by-step calculation of all maximum common substructures through a constraint satisfaction based algorithm
Gonzalo Cerruela García1, Irene Luque Ruiz, Miguel Angel Gómez-Nieto
1Department of Computing and Numerical Analysis, University of Córdoba, Campus Universitario de Rabanales, Building C2, Plant 3, E-14071 Córdoba, Spain.
Abstract:
In this paper we propose a new algorithm for subgraph isomorphism based on the representation of molecular structures as colored graphs and the representation of these graphs as vectors in n-dimensional spaces. The presented process that obtains all maximum common substructures is based on the solution of a constraint satisfaction problem defined as the common m-dimensional space (m< or =n) in which the vectors representing the matched graphs can be defined.
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