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Important Matters
Important Matters
5:57 AM
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Q: Given the adjacency matrix of a molecule, how can I get a graphical representation using only open source software?

ksousaIn Huckel Method, by numbering the sp2 carbons in a molecule with conjugated double bonds, we can assemble its secular determinant in a form similar to the adjacency matrix of a graph. Taking trans-stilbene as a example: Its secular determinant takes this simplified form: [[x,1,0,0,0,1,0,0,0,0,0...

molecular-modeling software-recommendations mathematical-modeling open-source cheminformatics
 

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