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Computer Science > Data Structures and Algorithms

arXiv:2004.06367 (cs)
[Submitted on 14 Apr 2020]

Title:Enumerating Chemical Graphs with Mono-block 2-Augmented Tree Structure from Given Upper and Lower Bounds on Path Frequencies

Authors:Yuui Tamura, Yuhei Nishiyama, Chenxi Wang, Yanming Sun, Aleksandar Shurbevski, Hiroshi Nagamochi, Tatsuya Akutsu
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Abstract:We consider a problem of enumerating chemical graphs from given constraints concerning their structures, which has an important application to a novel method for the inverse QSAR/QSPR recently proposed. In this paper, the structure of a chemical graph is specified by a feature vector each of whose entries represents the frequency of a prescribed path. We call a graph a 2-augmented tree if it is obtained from a tree (an acyclic graph) by adding edges between two pairs of nonadjacent vertices. Given a set of feature vectors as the interval between upper and lower bounds of feature vectors, we design an efficient algorithm for enumerating chemical 2-augmented trees that satisfy the path frequency specified by some feature vector in the set. We implemented the proposed algorithm and conducted some computational experiments.
Subjects: Data Structures and Algorithms (cs.DS); Discrete Mathematics (cs.DM)
Cite as: arXiv:2004.06367 [cs.DS]
  (or arXiv:2004.06367v1 [cs.DS] for this version)
  https://doi.org/10.48550/arXiv.2004.06367

Submission history

From: Aleksandar Shurbevski [view email]
[v1] Tue, 14 Apr 2020 09:05:17 UTC (3,019 KB)
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