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

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.