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应用科学学报 ›› 2000, Vol. 18 ›› Issue (2): 95-100.

• 论文 •    下一篇

三维化学结构在Internet上的表达

何敏, 周家驹   

  1. 中国科学院化工冶金研究所计算机化学开放实验室, 北京 100080
  • 收稿日期:1999-05-15 修回日期:1999-10-08 出版日期:2000-06-30 发布日期:2000-06-30
  • 作者简介:何敏(1964-),男,江西进贤人,助研,博士.
  • 基金资助:
    973国家重点基础研究发展规划项目(G1998051115)

Display of 3D Chemical Structure on the Internet

HE Min, ZHOU Jia-ju   

  1. Laboratory of Computer Chemistry, Institute of Chemical Metallurgy, Chinese Academy of Sciences, Beijing 100080, China
  • Received:1999-05-15 Revised:1999-10-08 Online:2000-06-30 Published:2000-06-30

PDF

104

被引次数

2

摘要： 在开发基于Internet的中药信息检索系统时,为了解决三维(3D)化学结构在Internet上的传输和显示问题,利用分子模型和描述3D世界的虚拟现实模型语言等技术开发了一个可以把化学的MOL2或ML2格式文件转换为球棍型、空间充满型、线型、棍型等4种虚拟现实模型语言格式文件的软件.介绍了制作此软件的方法,并给出了一个具体的应用实例.结果表明,用此软件产生的分子模型适合3D化学结构在Internet上的表达.

关键词: 分子模型, 因特网, 三维化学结构, 虚拟现实模型语言, MOL2/ML2

Abstract: A program——VRMLMaker has been developed for the 3D chemical structure display on the Internet in our chinese drug database retrieval system (CDDBRS). VRMLMaker can convert a molecular MOL2 or ML2 format file to VRML format files in four different styles:wire frame, capped sticks, ball-and-stick, and a CPK space-filling model. VRMLMaker is developed based upon molecular model and virtual reality modeling language(VRML) techniques. The working procedures of VRMLMaker are described. The utility of VRMLMaker is illustrated by an example and four style VRML scenes are also given for demonstrating the function of VRMLMaker. It is shown that the usage of VRML is a very efficient and powerful method for the transport of 3D molecular models on the Internet.

Key words: molecular model, Internet, VRML,MOL2/ML2, D chemical structure

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