以化学分子图为样本的随机结构的研究

化学分子图的拓扑指标和分子结构的计数是生物信息学和化学信息学的基本问题之一. 一个多世纪以来，有许多生物学家，化学家和数学家对它进行过理论研究. 在实际应用方面，化学分子图的拓扑指标和分子结构的计数对药物的发现，分子结构预测，分子设计，分子结构库的建立，分子合成测试和分子实验优化等都起着重要的作用. 本项目以化学分子图为样本的随机结构为研究对象，研究这些随机结构的几类化学拓扑指标的期望值以及这些随机结构在有机化学合成中所占比例.

Enumeration and topological index of molecules is one of the fundamental problems in bioinformatics, chemoinformatics and has attracted chemists, biologists and mathematicians for more than one century. It is also important from a practical viewpoint because it plays an important role in drug discovery, experimental structure elucidation, molecular design, virtual libraries constructing, hypotheses testing and experiments optimizing. In the project, considering the random structures on the basis of chemical molecules graph samples, present the ratio in hypotheses testing and the expected values of some topological indices of the random structures.