Diudea Mircea V, Vizitiu A E, Janezic Dusanka
Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, Arany Janos 11, 400028 Cluj, Romania.
J Chem Inf Model. 2007 May-Jun;47(3):864-74. doi: 10.1021/ci600482j. Epub 2007 Apr 18.
A counting polynomial P(G,x) is a description of a graph property P(G) in terms of a sequence of numbers so that the exponents express the extent of its partitions while the coefficients are related to the frequency of the occurrence of partitions. Basic definitions and properties of Cluj counting polynomials CJ(G,x) and their relation with Omega(G,x) and NOmega(G,x) polynomials are presented. Analytical relations for the calculation of such polynomials and their single-number descriptors in some classes of planar polyhexes are derived. The ability of these descriptors to predict the boiling point, chromatographic retention index, and resonance energy for some planar polyhex compounds, as well as the toxicity of a set of dibenzofurans, is demonstrated.
计数多项式(P(G,x))是根据一系列数字对图性质(P(G))的一种描述，使得指数表示其划分的程度，而系数与划分出现的频率相关。给出了克卢日计数多项式(CJ(G,x))的基本定义和性质，以及它们与(\Omega(G,x))和(NOmega(G,x))多项式的关系。推导了在某些平面多六边形类中计算此类多项式及其单数字描述符的解析关系。证明了这些描述符预测某些平面多六边形化合物的沸点、色谱保留指数和共振能量以及一组二苯并呋喃毒性的能力。
