有机化合物结构的计算机表示──一个生成唯一连接表的新方案

REPRESENTATION OF THE STRUCTURES OF ORGANIC COMPOUNDS A New Algorithm for Deriving Canonical Numbering of Atoms

介绍了一个对有机化合物结构生成唯一连接表的新方案，该方案中引入了化合物结构图的节点性质（含有元素类型和键性），键性质和一些图的拓扑性质（如路径、连接度及一个新的拓扑指数─最小环指数等），对结构图中节点进行划分和排序。

A new algorithm for deriving canonical numbering of atoms in a molecular graph has been developed. Some topological properties, such as node,connectivity, pass, the smallest ring index,etc. are encoded together to partition the atoms in a molecule. The canonical numbering of atoms is generated after the atom partioning and thus a unique conection table is constructed.