›› 2003, Vol. 3 ›› Issue (4): 0-0.
• 4 •
刘冰,周家驹
出版日期:
发布日期:
LIU Bing, ZHOU Jia-ju
Online:
Published:
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
中图分类号:
O6-39
刘冰;周家驹. 化学结构二维子结构检索的开发[J]. , 2003, 3(4): 0-0.
LIU Bing; ZHOU Jia-ju. Research of 2D Substructure Search Program for Chemical Structure Database[J]. , 2003, 3(4): 0-0.
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