Message Boards Message Boards

[FSWS23] A Multiway Model of Chemical Reactions

4 Replies

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.

POSTED BY: Robert Nachbar

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.

POSTED BY: Logan Hallee

enter image description here -- you have earned Featured Contributor Badge enter image description here Your exceptional post has been selected for our editorial column Staff Picks http://wolfr.am/StaffPicks and Your Profile is now distinguished by a Featured Contributor Badge and is displayed on the Featured Contributor Board. Thank you!

POSTED BY: EDITORIAL BOARD

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

POSTED BY: Mohammad Bahrami
Reply to this discussion
Community posts can be styled and formatted using the Markdown syntax.
Reply Preview
Attachments
Remove
or Discard

Group Abstract Group Abstract