I'm trying to do some tests using graph Laplacians based on Hückel theory. This, however, is said to be only applicable for conjugated hydrocarbons. My questions are:

  1. I have been working with QM9 dataset and I was wondering if QM9 passes the filter (being consist of conjugated hydrocarbons only). How about ZINC database?

  2. Are there any datasets available that can be analyzed using Hückel theory (Preferably with their SMILES representations included, and some property value reported, for testing a prediction algorithm)?

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    $\begingroup$ No, neither of these sets will work with simple Hückel theory, since there are a large number of non-conjugated bonds. $\endgroup$ – Geoff Hutchison Oct 16 '19 at 22:45
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    $\begingroup$ Possible duplicate of Graph Laplacian based on Hückel theory $\endgroup$ – Geoff Hutchison Oct 16 '19 at 22:46
  • $\begingroup$ @GeoffHutchison Question edited. $\endgroup$ – Blade Oct 18 '19 at 16:55

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