Enumerating Chemical Graphs with Two Disjoint Cycles Satisfying Given Path Frequency Specifications

04/18/2020
by   Kyousuke Yamashita, et al.
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Enumerating chemical graphs satisfying given constraints is a fundamental problem in mathematical and computational chemistry, and plays an essential part in a recently proposed framework for the inverse QSAR/QSPR. In this paper, constraints are given by feature vectors each of which consists of the frequencies of paths in a given set of paths. We consider the problem of enumerating chemical graphs that satisfy the path frequency constraints, which are given by a pair of feature vectors specifying upper and lower bounds of the frequency of each path. We design a branch-and-bound algorithm for enumerating chemical graphs of bi-block 2-augmented structure, that is, graphs that contain two edge-disjoint cycles. We present some computational experiments with an implementation of our proposed algorithm.

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