基于Web的分子结构可视化系统的Java解决方案

针对医药、化学分子结构可视化研究、计算机辅助教学的需求,研究了利用Java技术开发基于Web的分子结构可视化系统的解决方案。论文介绍了系统的功能模块构成、系统的三层体系结构,并着重介绍了实现系统的关键技术,主要包括分子结构模型库设计与实现、平面模型显示及检索模块的设计与实现、真实感分子图形显示等。所开发的B／S结构的可视化系统,使得本地和远程用户可以在客户端对二维和三维分子结构进行检索和编辑,对具有数据库写权限的用户,还可以将新的分子结构添加入库。在该系统中,用户只能与中间层服务器通信,中间层服务器负责将各种请求转发给后台服务器,数据库对用户不可见,从而确保了数据安全性。本文所述系统的开发对于医药、化工方面的信息化和计算机辅助教学具有积极的意义,对类似信息系统的开发也有借鉴作用。

The realization scheme of Web visualization in molecule structure system with Java technology

To meet the needs of the study for the visualization of chemical and medicinal molecule structure and computer-aided teach- ing,this paper has discussed the realization scheme of Web visualization in molecule structure system based on B/S architecture with Java technology.This paper has introduced the composing of every functional module in the system and the three-layer architecture of this system.This paper has also introduced the main technology in developing the visualization system for molecule structure,including the design for the model database of molecule structure,the design for the module of the index and display of 2D molecule structure, and the realization of 3D molecular graph's display.In this system,native and remote users can search and edit 2D and 3D molecule structure in client-side.If they have authority of the database's writing,they can add new molecule structure into the database.The us- ers can communicate with middle-layer server,and the middle-layer server communicates with background server.Because the database cannot be searched by the users directly,the data in it will be secure.This system will facilitate the informatization management of me- dicinal and chemical industry and teaching.The technology has a lot of value for reference in the design of other similar system.