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›› 2003, Vol. 3 ›› Issue (4): 0-0.

• 4 •    

化学结构二维子结构检索的开发

刘冰,周家驹   

  1. 中国科学院过程工程研究所, 北京 100080
  • 出版日期:2003-08-20 发布日期:2003-08-20

Research of 2D Substructure Search Program for Chemical Structure Database

LIU Bing, ZHOU Jia-ju   

  1. 1. School of Material & Metall., Northeastern Univ., Shenyang, Liaoning 110004, China; 2. Inst. Met.Research, CAS, Shenyang, Liaoning 110015; 3. Inst. Changsha Min. Met.,Changsha, Hunan 410084
  • Online:2003-08-20 Published:2003-08-20

摘要: 将图形通用匹配VF算法应用到化学结构子结构检索中,用面向对象的方法,实现了化学结构数据库中二维子结构检索功能,程序各模块之间相互独立、可移植性强、健壮性好. 通过与3DFS比较,结果正确,适于处理大型化学结构数据库,现已应用于中药数据库系统药物先导化合物的发现.

关键词: 二维子结构检索, 子结构匹配, VF算法, 面向对象

Abstract: The structure and electrochemical properties of Zr0.9Ti0.1(Ni,Co,Mn,V)2.1 alloys prepared by both the melt-spinning method and the conventional induction melting were investigated. XRD studies showed that Zr0.9Ti0.1(Ni,Co,Mn,V)2.1 alloys at as-cast, melt-spinning and annealing were all the face center cubic structure with Laves C15 phase, and the higher the melt-spinning rate, the more the amorphous content. The electrochemical measurements showed that melt-spinning alloys had better activity, low discharge capacity (<270 mA×h/g); but after annealed, the alloys are activated completely with 30 cycles, the capacities about 340 mA×h/g were higher than those of the as-cast and melt-spinning alloys; the annealed alloys had better cycle stability than that of the as-cast alloy, and the higher the melt-spinning rate, the more stable the alloy became.

Key words: 2D substructure search, substructure match, VF algorithm, object oriented

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