Bond Connectivity Graph of a Molecule: New in Wolfram Language 11

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"}

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Test whether two graphs are isomorphic.

In[3]:=

ChemicalData[#, "StructureGraph"] & /@ {"NEthylmethylamine", 
  "Propylamine"};
IsomorphicGraphQ @@ %

Out[3]=