整数集合的图形实现

IF 1.7 3区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Piotr Wawrzyniak, Piotr Formanowicz
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引用次数: 0

摘要

图论用于化学科学的许多领域,尤其是分子化学。它在化合物结构分析和化学反应建模方面尤其有用。图论的应用之一是确定化合物的结构式。这可以被模拟为著名的图实现问题的变体。在该问题的经典版本中,给定了一串自然数,问题是是否存在一个顶点度数等于给定数的图。在本文考虑的变体中,给出的不是自然数序列,而是自然数集合序列,问题是是否存在一个多图,其每个顶点的度数都等于集合中的一个数。与文献中提到的其他变体相比,图实现问题的这一变体更符合确定化合物结构式问题的性质。我们提出了一种多项式时间精确算法来解决这个变体问题。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Graph realization of sets of integers

Graph realization of sets of integers

Graph theory is used in many areas of chemical sciences, especially in molecular chemistry. It is particularly useful in the structural analysis of chemical compounds and in modeling chemical reactions. One of its applications concerns determining the structural formula of a chemical compound. This can be modeled as a variant of the well-known graph realization problem. In the classical version of the problem, a sequence of natural numbers is given, and the question is whether there exists a graph in which the vertices have degrees equal to the given numbers. In the variant considered in this paper, instead of a sequence of natural numbers, a sequence of sets of natural numbers is given, and the question is whether there exists a multigraph such that each of its vertices has a degree equal to a number from one of the sets. This variant of the graph realization problem matches the nature of the problem of determining the structural formula of a chemical compound better than other variants considered in the literature. We propose a polynomial time exact algorithm solving this variant of the problem.

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来源期刊
Journal of Mathematical Chemistry
Journal of Mathematical Chemistry 化学-化学综合
CiteScore
3.70
自引率
17.60%
发文量
105
审稿时长
6 months
期刊介绍: The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.
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