Bond Connectivity Graph of a Molecule
Ready-made graphs and networks from curated collections, including ChemicalData.
The basic structure for caffeine.
In[1]:=
ChemicalData["Caffeine", "StructureGraph"]Out[1]=
Show two structures of acid molecules.
In[2]:=
ChemicalData[#, "StructureGraph"] & /@ {"NEthylmethylamine",
"Propylamine"}Out[2]=
Test whether two graphs are isomorphic.
In[3]:=
ChemicalData[#, "StructureGraph"] & /@ {"NEthylmethylamine",
"Propylamine"};
IsomorphicGraphQ @@ %Out[3]=
