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• W2059789529 abstract "Computational methods of enumerating chemical graphs have attained great importance in chemoinformatics since they lead to a variety of useful applications including structure determination of novel chemical compounds. Recently, Fujiwara et al. have presented an efficient branch-and-bound algorithm for enumerating treelike chemical graphs with given path frequency. In this paper, we augment Fujiwara et al.’s algorithm by introducing a new bounding operation called detachment-cut to reduce further the search space in the branch-and-bound framework. Experimental results on much chemical compound data show that our proposed algorithm achieves better performance than Fujiwara et al.’s algorithm in computation time. A program that implements our algorithm can be used freely via Web server." @default.
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• W2059789529 date "2010-04-26" @default.
• W2059789529 modified "2023-09-23" @default.
• W2059789529 title "Branch-and-Bound Algorithms for Enumerating Treelike Chemical Graphs with Given Path Frequency Using Detachment-Cut" @default.
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• W2059789529 doi "https://doi.org/10.1021/ci900447z" @default.
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