A proposal of chemical structure search using a regular expression extension for SMILES

Masashi SAKAMOTO, Akio FUJIYOSHI
2018 Journal of Computer Chemistry, Japan  
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 » ... ore times, and the plus + for repetitions of 1 or more times. Software for chemical structure search using the extended SMILES was implemented and released.
doi:10.2477/jccj.2018-0051 fatcat:kb2oa6574bhbbiakg56wclrgxm