CGS∶ 一种新的合成路径计算机表示方法

CGS∶A New Computer Representation for Synthesis Pathways

给出一种新的化学信息计算机表示方法：紧缩合成图（ＣＧＳ）。该方法可以以一种统一的方式来描述原子、反应和合成路径。ＣＧＳ的描述能力在理论上没有限制，加之采用面向对象的实现，从而确保了其扩展性和可移植性。通过例子介绍了ＣＧＳ的逻辑结构。

A new computer representation for the chemical entities: Condesed Graph of Synthesis (CGS), is presented in this paper. In a homogeneous way, one can easily describe molecules, reactions and synthesis pathways using the same formalism. There is no theoretical limit for the descriptive power of the CGS. The logical structure of the CGS is illustrated in examples. The choices of implementation and the interest of the CGS are discussed.