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分子结构检索是化学数据库必备的检索手段,利用开源化学软件是实现分子结构检索的有效途径。不同于商业软件的解决方案,开源本身就体现了经济性和可重复开发的特点。本文利用Java开源化学软件开发工具包如Chemistry Development Kit(CDK)、JOELib的基本构件,基于JSP+Servlet+Bean+MySQL技术搭建了一个网络化学数据库结构检索平台。其中包括分子全结构和子结构检索,并实现了在线提交分子和化合物结构的三维显示等。对包含12万化合物结构信息的数据库的测试表明,该系统在经过预处理和一系列优化措施下,实现了较好的检索性能。
Molecular structure retrieval is an essential search method for chemical databases. Using open source chemistry software is an effective way to realize molecular structure search. Unlike commercial software solutions, open source per se embodies economic and repeatable features. In this paper, we use Java open source chemistry software development kit, such as Chemistry Development Kit (CDK) and JOELib, and build a network chemical database structure retrieval platform based on JSP + Servlet + Bean + MySQL technology. These include full molecular structure and substructure search, and online rendering of 3D structures for molecular and compound structures. The test of a database containing 120,000 compound structure information shows that the system achieves better retrieval performance through pretreatment and a series of optimization measures.