[Published online Journal of Computer Chemistry, Japan Vol.17, 199-201, by J-STAGE]
<Title:> 正規表現拡張SMILESが示す化合物集合に対する部分構造探索
<Author(s):> 藤芳 明生, 坂本 雅志
<Corresponding author E-Mill:> akio.fujiyoshi.cs(at)vc.ibaraki.ac.jp
<Abstract:> This paper proposes a substructure search method for finding an element of a set of chemical structures represented by a SMILES string with regular expression extension. It is known that substructure search is an NP-hard problem in general. However, by taking advantage of a graph-theoretical characterization of chemical compounds, the proposed method runs fast enough. Software for substructure search using the proposed method was implemented and released.
<Keywords:> Substructure search, Regular expression, SMILES, Graph automaton, Treewidth
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/5/17_2018-0053/_article/-char/ja/
