化学结构的计算机处理(Ⅰ)──化学结构表述方法的一般介绍

COMPUTER HANDLING OF CHEMICAL STRUCTURES(Ⅰ)──General Introduction to Approaches of Chemical Structure Representation

化学结构作为化学家最普遍使用的语言，在化学知识的记录、传播和交流中起着十分重要的作用。随着计算机的普及，广大化学工作者都希望能用计算机来帮助处理化学结构。本文总结了迄今为止所提出的化学结构的计算机描述方法：系统命名祛、碎片码、线性码、拓扑码、连接表以及非经典方法。简要评述了这些方法的特点、局限性和应用。对几个有重要影响的系统作了较详细的介纠。

Chemical structure, as the most common language for chemists, play an important role in recording, propagating and exchanging of chemical knowledge. With the popularization of computers most chemists hope that computers can help them to handle chemical structures. This paper reviews the computer-oriented approaches for chemical structures representation devised by now, namely Systematic Nomenclatures, Fragment Codes,Line Notations, Topological Codes, Connection Tables and non-classical methods. Some brief comments on their characteristics, limitations and applications are also given in this paper. Some important systems are presented in detail as well.