论文标题
列举具有单块2凸出的树结构的化学图，从给定的上限和下限在路径频率上
Enumerating Chemical Graphs with Mono-block 2-Augmented Tree Structure from Given Upper and Lower Bounds on Path Frequencies
论文作者
论文摘要
我们考虑了从给定的有关其结构的限制的枚举化学图的问题，该构造对最近提出的QSAR/QSPR的新方法具有重要的应用。在本文中，化学图的结构由特征向量指定每个条目代表规定路径的频率。如果将图从树（无环图）获得，我们将其称为2凸出的树，该图是通过在两对非附属顶点之间添加边缘的。鉴于一组特征向量作为特征向量的上限和下限之间的间隔，我们设计了一种有效的算法，用于枚举化学2个增强的树木，以满足集合中某些特征向量指定的路径频率。我们实施了提出的算法，并进行了一些计算实验。
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.
