| FastGen:一种新颖的混合的结构产生算法 |
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| 引用本文： | 陈玲然. FastGen:一种新颖的混合的结构产生算法[J]. 计算机与应用化学, 2007, 24(1): 16-22 |
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| 作者姓名： | 陈玲然 |
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| 作者单位： | 爱思威尔MDL公司,2440 Camino Ramon,Suite 300,San Ramon,CA 94583,USA |
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| 摘 要： | 结构产生算法是计算机辅助结构解析专家系统的心脏。本文首先分析了结构产生过程的复杂性,然后介绍了一个新颖的,混合使用结构组装与结构缩简策略的结构产生算法。这个名为FastGen的算法的一个最大特点是能够直接地、前瞻性地使用必需的和禁止的两种子结构,而且允许子结构之间有任何程度的相互重迭。
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| 关 键 词： | 计算机辅助结构解析 结构产生 结构组装 结构缩简 超结构 |
| 文章编号： | 1001-4160（2007）01-16-22 |
| 修稿时间： | 2007-01-122007-01-16 |
FastGen: a novel hybrid structure generation algorithm |
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| William Lingran Chen. FastGen: a novel hybrid structure generation algorithm[J]. Computers and Applied Chemistry, 2007, 24(1): 16-22 |
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| Authors: | William Lingran Chen |
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| Affiliation: | Elsevier MDL, 2440 Carnino Rarnon, Suite 300, San Rarnon, CA 94583, USA |
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| Abstract: | The structure generation algorithm is the heart of any computer-assisted structure elucidation system. In this paper, the complexity of the structure generation process is analyzed. Then a novel, hybrid structure generation algorithm based on both structure assembly and structure reduction strategies is described. One of the most important features of this algorithm, named as FastGen, is that it is capable of utilizing both the required substructures and forbidden substructures in both direct and prospective manners. It also allows overlapping among substructures to any extent. |
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| Keywords: | computer-assisted structure elucidation structure generation structure assembly structure reduction hyperstructure |
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