Design And Implementation Of Molecules Substructure In ChemDataBase

In recent decades, with the continuous development of chemical disciplines, human detection and synthetic substances showing explosive growth. At the same time, the field of computer-related technology to flourish, making chemical database chemical research has become an essential tool. As scientific research continues to chemical information and chemical information about the management of demand is growing, how to manage data fast and effectively has become an important goal in the field of chemical and computer study . As an important application data in database management, query has always been the focus of the study areas, and similarly, the chemical molecular structure of chemical database search is an important research branch of this area. Because of the chemical's specificity of the molecular structure and complexity, the molecular structure of chemicals with the general search database has a number of different retrieval methods.This paper provides an overview of the molecular structure search of chemicals at home and abroad study in the field, and give a simple summary for description methods of chemical molecular structure in the computer, and in this paper involved SMILES and SMARTS chemical linear codes of specification described in detail and compared. At the same time, involved in the development of relevant technology for a simple introduction, with a focus on software development of chemical CDK package and related substructure query implementation mechanisms have been studied, and bring forward a design and implementation for chemical two-dimensional sub-structure search method, and at last give a simple demonstration application.