反应知识的层次模型

HIERARCHICAL MODEL OF REACTION KNOWLEDGE

为在开发计算机辅助合成路线设计系统的过程中能有效地利用已知反应知识，我们提出以反应中心为核心，逐步扩展的反应层次模型来描述反应知识。本文首先简要介绍了反应知识的层次模型，再给出了反应层次模型中的基本概念的定义并以一个示例反应加以说明，最后对其进行了讨论，说明了目前的不足并提出了今后改进的方向。

In order to efficiently apply the knowledge of chemical reactions, a hierarchical model is proposed for the repre sentation reaction knowledge in the development of computer aided synthesis design system. The key points of the model are the reaction centers, which are the core of the model, and their gradually enlarged layers. The hierarchical model and the definitions of the concepts used in the model are presented in this paper with an illustrative example. The advantage and shortcoming of the model and the possible improvements are discussed.