结合图论和基团贡献法进行分子设计

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 Novel Molecular Design Strategy Combining Group Contribution Methods with Graphics

A novel strategy for the computer aided molecular design by Combining Group contribution Methods with Graphics is presented. In order to accomplish automatically molecular synthesis, the concepts of group antennas, group status index, molecule status index and the theorem of molecular structure reliability are proposed. The size of the combinatorial problem was reduced by means of pre selecting groups, confining the number of groups in molecule and classifying organic compounds. The methodology and design steps for the computer aided molecular design are given, a computer program is developed. Finally, the application of the approach is illustrated with the design examples of heat medium and the solvents of extractive distillation for the separation of aromatics from non aromatics.