Unfortunately, the wrong answer. At least for now. The problem is with the
mixed mode like/unlike with R/seqCis, R/M, etc. in Rule 4b. I haven't
implemented those at all. When I tried, I got crazy results.
I would like to do some serious cross-checking with a new Rule 4b test
suite. John, sounds like this is something you want to bring up in your
presentation. There's no doubt that if nothing else we need a discussion of
the IUPAC 2013 rules. Maybe an "open" spec, but really to me that means an
IUPAC project. But maybe others aren't interested in that. How do you want
to proceed? You sort of "claimed" this space. I don't want to step on your
toes. Sorry I can't make the fall ACS meeting this year.
Personally, I think we should do better than passing structures back and
forth over this list. But I'm not in a position to be able to run all these
tests on other systems; just Jmol. (And, of course, you don't need me to do
that.) At the very least, we should be using SMILES, not images. While
we're at it, what about this one?
C/1=C\C[CH@](C)C/C=C/C[CH@](C)C\1
Bob
On Sun, Apr 30, 2017 at 4:38 AM, John Mayfield <john.wilkinson...@gmail.com>
wrote:
>
> On 29 April 2017 at 20:54, Robert Hanson <hans...@stolaf.edu> wrote:
>
>> The algorithm will fail for some more complex nested aspects of Rule 4b.
>> I decided to be satisfied for now with only those examples in IUPAC Blue
>> Book 2013 Chapter 9. My understanding is that even ACD/Labs did not fully
>> implement Rules 4 and 5 much beyond that.
>>
>
> When you say fail, does it give no answer or the wrong answer?
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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