著者

藤芳 明生 坂本 雅志

出版者

日本コンピュータ化学会

雑誌

Journal of Computer Chemistry, Japan (ISSN:13471767)

巻号頁・発行日

vol.17, no.5, pp.199-201, 2018 (Released:2019-02-16)

参考文献数

2

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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.

著者

坂本 雅志 藤芳 明生

出版者

日本コンピュータ化学会

雑誌

Journal of Computer Chemistry, Japan (ISSN:13471767)

巻号頁・発行日

vol.17, no.5, pp.193-195, 2018 (Released:2019-02-16)

参考文献数

1

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This paper proposes the use of regular expressions for chemical structure search. As regular expressions dramatically improve the convenience of string search, a regular expression extension for SMILES can improve the convenience of chemical structure search.The regular expression extension for SMILES is obtained from the existing SMILES notation by adding the curly brackets “{” and “}” for range specifications, the vertical bar “|” for enumerations of choices, the asterisk “*” for repetitions of 0 or more times, and the plus“+” for repetitions of 1 or more times. Software for chemical structure search using the extended SMILES was implemented and released.