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Creating fullerene molecules using BuckyballGraph

Posted 2 years ago

enter image description here

2 Replies

@J.M. - this is a great application of FindIndependentEdgeSet.

It's interesting to note that you can convert a BuckyballGraph to a molecule using the XYZ importer,

In[109]:= bucky = BuckyballGraph[];
xyzString = StringJoin[IntegerString[VertexCount[bucky]], "\n\n",
   ExportString[Prepend[#, "C"] & /@ GraphEmbedding[bucky], "Table"]
ImportString[xyzString, "XYZ"] // OutputForm

Out[111]//OutputForm= Molecule[<C60>]

In[112]:= Counts[%["BondType"]]

Out[112]= <|"Aromatic" -> 90|>
POSTED BY: Jason Biggs

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