An Implementation of Substructure Search in Chemical DataBase Management System

Author

Pan, Kai ; Zhang, Ruisheng ; Sun, Huarong ; Luo, Liangying

Author_Institution

Dept. of Inf. Sci. & Eng., Lanzhou Univ., Lanzhou

fYear

2008

fDate

18-20 Oct. 2008

Firstpage

203

Lastpage

206

Abstract

For the sake of searching some given structures in ChemDataBase, a method of 2D substructure query which based on the SMARTS, a linear code for the molecule was developed. In this paper, we will introduce the implementation of this method, and how to integrate the needed CDK packages in our ChemDataBase. At the same time, the methods of file-filter and multi-thread were used to improve the search performance too. Finally, a demonstration was presented to prove our implementation is valid.

Keywords

chemical structure; chemistry computing; database management systems; molecular configurations; multi-threading; query processing; software packages; CDK package; ChemDataBase; SMARTS; chemical database management system; chemical substructure search; chemistry development kit; computational chemistry; file-filter method; molecular linear code; molecule 2D substructure query; multi threading; Chemical engineering; Chemistry; Computer science education; Data engineering; Database systems; Information systems; Linear code; Open source software; Search problems; Sun;

fLanguage

English

Publisher

ieee

Conference_Titel

Computer and Computational Sciences, 2008. IMSCCS '08. International Multisymposiums on

Conference_Location

Shanghai

Print_ISBN

978-0-7695-3430-5

Type

conf

DOI

10.1109/IMSCCS.2008.18

Filename

4760325