Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (7): 1291-1297. Previous Articles     Next Articles

Original Articles

化学结构中互变键、交替键和芳香键的自动识别

姚建华;李丰;罗时玮;袁身刚;陈海峰;李强;郑崇直   

  1. 中国科学院上海有机化学研究所.上海(200032)
  • 发布日期:2002-07-15

Automatic Identification of Tautomeric, Alternating and Aromatic Bonds in Chemical Structures

Yao Jianhua;Li Feng;Luo Shiwei;Yuan Shengang;Chen Haifeng;Li Qiang;Zheng Chongzhi   

  1. Key Laboratory of Computer Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences.Shanghai(200032)
  • Published:2002-07-15

The most usual problems encountered in the structure handling are tautomerism, alternating and aromatic systems. Though a number of methods have been reported in the literature, a common disadvantage is that only the convenience for processing were taken into account, but their chemical sense was rarely considered. Thus their application is limited. Based on the identification of ring system, novel algorithms have been devised in order to enhance the overall performance and a software with copyright has been developed. This paper introduces these algorithms and their potential applications by examples.

Key words: CHEMICAL BONDS, COMPUTER APPLICATIONS

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