给定路径频率上下界的单块2-增广树结构化学图的计数
Enumerating Chemical Graphs with Mono-block 2-Augmented Tree Structure from Given Upper and Lower Bounds on Path Frequencies
摘要：
我们考虑了一个问题的计数化学图从给定的限制有关他们的结构，这有一个重要的应用，最近提出的一种新的方法的逆QSAR/QSPR。本文用一个特征向量来描述化学图的结构，该特征向量的每一个元素代表一条预定路径的频率，如果一个图是由一棵树（非循环图）通过两对不相邻的顶点之间的边相加而得到的，我们称之为2-增广树。给定一组特征向量作为特征向量的上界和下界之间的间隔，我们设计了一个有效的算法来枚举满足集合中某些特征向量指定的路径频率的化学2-增广树。我们实现了所提出的算法，并进行了一些计算实验。
英文摘要：
We consider a problem of enumerating chemical graphs from given constraints concerning their structures, which has an important application to a novel method for the inverse QSAR/QSPR recently proposed. In this paper, the structure of a chemical graph is specified by a feature vector each of whose entries represents the frequency of a prescribed path. We call a graph a 2-augmented tree if it is obtained from a tree (an acyclic graph) by adding edges between two pairs of nonadjacent vertices. Given a set of feature vectors as the interval between upper and lower bounds of feature vectors, we design an efficient algorithm for enumerating chemical 2-augmented trees that satisfy the path frequency specified by some feature vector in the set. We implemented the proposed algorithm and conducted some computational experiments.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
