| The structural formula, one of the common means used to describe the molecular structure in the chemical communication, is the scientific foundation of chemistry. In medicine research during the recent years, the study on the traditional medicine of various ethnicities has been an increasingly hot research area. The core of Ethnic Herbs Modernization is the functional analysis on the molecular structure of the medicine. In the process of establishing the Uighur herbal resource database, the Uighur herbal compound database is an important portion. At the same time, representation, storage and retrieval of structure information are the main problems to be solved. Three problems discussed in this paper were the storage mode of molecular data, the research and design of the structure matching algorithm, and the implementation of searching system.Firstly, we studied on computer processing of chemical information and selected SQL Server 2000 as the database management system after comparing some systems and taking into account the information features of Uighur herbs. We also designed and built the Uighur herbal resource database. Furthermore, the management function of the Uighur herbal compound database was implemented by the transformation from molecular structure to data structure.When designing the structure matching algorithm, based on the analysis of several algorithms, we used C++ to implement the VF2 algorithm. The program as a dynamic link library was called by the main program and implemented the structure searching.The Web-based structure searching system, including full structure searching and substructure searching developed by using JSP and JavaBean technology, provides graphic interface and uploads MOL file to input, and displays the 2D and 3D structures. Rigorous system test results show that this system can meet the development requirements of the project and can be put into practice with its steady and efficient operation. |
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