>
> Doh sent too soon
Hi Bob,
> I've been working with Jmol for 10 years and only yesterday realized it
> was pretty trivial to write this
Then you haven't written it correctly :-). It takes the first 20 pages of
this document (
http://old.iupac.org/reports/provisional/abstract04/BB-prs310305/Chapter9.pdf)
to go over the basics. Sure rule 1/2 are super easy but beyond that the
algorithm really gets complicated. In fact it's intractable in general (it's
degenerate to the longest path problem
<https://en.wikipedia.org/wiki/Longest_path_problem>) and so most programs
limit what input can be used. ChemDraw for example limits to distance 15,
ACD Sketch, SSSR count. CHEBI:51439
<http://www.ebi.ac.uk/chebi/searchId.do;jsessionid=BFA2BFF530D2A3DC979B5CD941EC6280?chebiId=CHEBI%3A51439>
for example will break any correct implementation. See my thesis (linked
below) for a brief evaluation of software comparing when they
agree/disagree.
Out of interest why do you think it's useful? At NextMove Roger, Daniel,
and Myself have all written one at some point and reached the conclusion
unless you're naming compounds you don't need it.
Some Resources:
https://nextmovesoftware.com/blog/2015/01/21/r-or-s-lets-vote/
Section 6.2.5 onwards.
http://www.ebi.ac.uk/sites/ebi.ac.uk/files/shared/documents/phdtheses/jmay-thesis-corrected.pdf
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Blueobelisk-discuss mailing list
Blueobelisk-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
