A chemical structure can be conveniently represented by a graph, which is called a chemical graph or a molecular graph. 化学结构可以很简单地表示成图的形式,这样的图也称为化学图,或者分子图。
To solve the difficulty in modeling a chemical system a new node granularity transformation method based on object directed acyclic graph was proposed. 针对化工系统模型难以确定的问题,提出了基于对象的有向无环图节点粒度的转换方法。
A new computer representation for the chemical entities: Condesed Graph of Synthesis ( CGS), is presented in this paper. 前言:给出一种新的化学信息计算机表示方法:紧缩合成图(CGS)。
Chemical graph theory plays an important role in predicting and synthesizing new chemical compounds and new medicines. 化学图论研究化学分子图的拓扑不变量和拓扑性质,以及它们与化合物物理化学性质之间的相关性,因而在预测、合成新的化合物及药物方面有重要的应用。
Moreover, the composition, constitution and heat performance of Mo-PF were also analyzed by means of chemical method, IR spectra and TG-DTA graph. 通过化学方法、IR谱图及TG&DTA曲线进一步分析了钼改性PF的结构、组成及热性能。
The research on the approach to piping network modeling of chemical plants based on the duality point and the enhanced graph 基于对偶点和扩展图结构的化工厂管网建模研究
According to the theory of chemical equilibrium and the basic concept of graph theory, a weighted digraph method for chemical equilibrium calculation was proposed. 根据化学平衡原理和图论中的基本概念,提出了一种适用于化学平衡计算的赋权有向图。
Results: The chemical formula composition, x-ray diffraction graph, FT-IR and Raman spectrograph were obtained. 结果:获得了晶须的化学组成、X射线粉末衍射图、FT-IR光谱和Raman光谱图。
The method that using the graph theory in the chemistry is called Chemical Graph Theory. 将图论应用于化学,则称为化学图论。
For example, Algebraic graph theory 、 topological graph theory 、 chemical graph theory 、 random graph 、 graph algorithm. 例如:代数图论、拓扑图论、化学图论、算法图论、随机图论等。