A Substructure Search Method for Finding an Element of a Set of Chemical Structures Represented by a SMILES String with Regular Expression Extension

DOI Web Site 1 References Open Access
  • FUJIYOSHI Akio
    Departiment of Computer and Information Sciences, Graduate School of Science and Engineering, Ibaraki University, 4-12-1 Nakanarusawa-cho, Hitachi-shi, Ibaraki 316-8511, Japan
  • SAKAMOTO Masashi
    Departiment of Computer and Information Sciences, Graduate School of Science and Engineering, Ibaraki University, 4-12-1 Nakanarusawa-cho, Hitachi-shi, Ibaraki 316-8511, Japan

Bibliographic Information

Other 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

Description

<p>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.</p>

Journal

References(1)*help

See more

Related Projects

See more

Keywords

Details 詳細情報について

Report a problem

Back to top