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Mathematica
8: Graph & Network Modeling
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Application Areas
Create Molecular Graphs
ChemicalData
can be used to build molecular graphs in
Mathematica
8. This is the graph of a caffeine molecule.
In[1]:=
X
Graph[MapIndexed[Labeled[#2[[1]], #1, Center] &, ChemicalData["Caffeine", "VertexTypes"]], ChemicalData["Caffeine", "EdgeRules"], VertexSize -> Large, ImageSize -> 500, VertexCoordinates -> ChemicalData["Caffeine", "VertexCoordinates"], GraphStyle -> "SimpleLink", DirectedEdges -> False]
Out[1]=