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Very nice!
It might interesting to compare network metrics, such as assortativity, mean clustering coefficient, and modularity for the different graphs. Because these are truncated networks, one should be carful how the vertices in the outermost shell are handled.
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Awesome work Ariana. It’s super neat that many of these compounds show up in PubChem. I hope there is future work to further characterize this chemistry.
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Great project!
Given those molecules that are not in PubChem, identifying their step-wise trajectory can provide some insights, to see if there are intermediate molecules that are not also in PubChem.
Also, each trajectory/pathway from one vertex/molecule to another one has the same weight (they are equiprobable) which is not the case in reality
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