结构解析专家系统ESSESA I.化学结构线性编码系统LNSCS

AN EXPERT SYSTEM FOR STRUCTURE ELUCIDATION ESSESA Ⅰ. A LINEAR NOTATION SYSTEM OF CHEMICAL STRUCTURES LNSCS

LNSCS(Linear Notation System of Chemical Structures)是基于分子结构图论的线性编码系统,具有简明、直观、规则少、易为化学家掌握、输入方便等特点,适用于计算机化学结构处理系统,特别是计算机结构解析系统中建立计算机-用户接口。LNSCS是非唯一性的,无二义性的编码,易转换成唯一性的连接表。LNSCS是为结构解析专家系统ESSESA(Expert System for Structure Elucidation from Spectra Analysis)设计的,在其它化学结构信息处理系统中也能适用。本文介绍LNSCS的设计思想和编码规则。

LNSCS (Linear Notation System of Chemical Structure) is a linear notation system for processing and manipulating chemical structures information. Based on principles of molecular graph theory, LNSCS can notate structures by use of a very few and natural rules and very easily be used by chemists. LNSCS code is unambigueous but not unique. By an interpretation program, it can be easily transformed into a computer's internal code. It is applied in chemical structure elucidating expert system ESSESA (Expert System for Structures Elucidation from Spectrum Analysis) and can be used in other intelligent system. This paper represent the design and rules of LNSCS.