An Implementation of Substructure Search in Chemical DataBase Management System

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.