提出了一种新的计算机辅助分子设计策略—结合图论和基团贡献法的分子设计方法。提出基团触角数、基团特征因数、分子特征因数的定义和分子结构完整定理使基团组合为分子过程自动完成 ,通过予选基团、限定分子基团数及有机物分类法减小合成问题尺寸。给出了系统的设计方法和设计步骤 ,并编制了相应的计算机程序。通过无毒高温载热剂设计和芳烃与非芳烃分离的萃取精馏溶剂设计 2个实例 ,检验了方法的可靠实用性 A new strategy of computer aided molecular design was proposed - molecular design method combining graph theory and group contribution method. The tentacles of groups, the characteristic parameters of groups, the definition of molecular eigenfactors and the complete theorem of molecular structure were used to make the combination of groups into the molecular process. The synthesis problem was reduced by the number of selected groups, the number of molecular groups and the classification of organic compounds size. The system design method and design steps are given, and the corresponding computer programs are compiled. Through the design of non-toxic and high-temperature heat-transfer agent and the design of extractive distillation solvent for the separation of aromatics from non-aromatics, two examples were tested to verify the reliability and practicability of the method