🚀 go-pugleaf

I have a graduate student who wishes to study the problem of testing
large molecules for isomorphism.  That is, given complete topological
descriptions of two molecules, test if they are chemically identical.
Of course, this is also related to the problem of computing a unique
code for a molecule.  We have a lot of expertise in the isomorphism
problem for general (mathematical) graphs, but little knowledge of the
chemical special case.

My questions are:
(1) What is the state of the art for this problem?
(2) Are there any programs available for solving this problem?
(3) What are the key papers in this area?  (Yes, we have started
    a bibliographic search, but our familiarity with the chemical
    literature is rudimentary so we'll probably miss things.)
(4) What would be a good source of test problems?
(5) Who is/are *the* person/persons to ask about (1)-(5)?

Thanks for your help.

Brendan McKay.  Computer Science Department, Australian National University
bdm@anucsd.oz.au or bdm659@csc1.anu.oz.au.  fax = +61 62 490 010