Step-by-Step Calculation of All Maximum Common Substructures through a Constraint Satisfaction Based Algorithm
Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez‐Nieto · Journal of Chemical Information and Computer Sciences · 2003
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.