分子键连接图
来自收集整理的资料集,包括 ChemicalData 的现成的图和网络.
咖啡因的基本结构.
In[1]:=
![Click for copyable input](assets.zh/bond-connectivity-graph-of-a-molecule/In_27.png)
ChemicalData["Caffeine", "StructureGraph"]
Out[1]=
![](assets.zh/bond-connectivity-graph-of-a-molecule/O_22.png)
显示两种酸分子的结构.
In[2]:=
![Click for copyable input](assets.zh/bond-connectivity-graph-of-a-molecule/In_28.png)
ChemicalData[#, "StructureGraph"] & /@ {"NEthylmethylamine",
"Propylamine"}
Out[2]=
![](assets.zh/bond-connectivity-graph-of-a-molecule/O_23.png)
测试两个图是否同构.
In[3]:=
![Click for copyable input](assets.zh/bond-connectivity-graph-of-a-molecule/In_29.png)
ChemicalData[#, "StructureGraph"] & /@ {"NEthylmethylamine",
"Propylamine"};
IsomorphicGraphQ @@ %
Out[3]=
![](assets.zh/bond-connectivity-graph-of-a-molecule/O_24.png)