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

抄録

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.