4
$\begingroup$

I want to represent alkenes in a mathematical fashion but I want to make sure of what I'm writing. Here is what I tried by defining "alkenic" graphs:

Alkenic graphs are connected non-looped multigraphs where:

  • nodes are of degree less than 5 (octet rule);
  • there is at least a double edge and no triple or quadruple ones (edges like in bonds);
  • cyclic submultigraphs with conjugated single-double edges given in any conjugation order are to be considered isomorphic (anti aromatic or aromatic isomorphism). For example, the graphs representing "1,4-dimethylcyclobuta-1,3-diene" and "1,2-dimethylcyclobuta-1,3-diene" are isomorphic.

In this case I'm not taking stereoisomers into account.

$\endgroup$
4
$\begingroup$

Perhaps you could just represent them as simple weighted graphs? Edges of weight 1 represent single bonds, while edges of weight 2 represent double-bonds.

*Edit: For condition #3 simply pick a canonical ordering for the vertices/atoms. See

https://en.m.wikipedia.org/wiki/Graph_canonization

http://depth-first.com/articles/2006/08/12/inchi-canonicalization-algorithm/

for examples

$\endgroup$
  • $\begingroup$ Ok, but what about condition 3? $\endgroup$ – user1118686 May 5 '17 at 5:03
  • $\begingroup$ Sure, I've updated my answer $\endgroup$ – ManRow May 5 '17 at 5:45

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.