Final Jmol update for a while. The next release of Jmol will have a CIP
algorithm implementation that passes all the tests I have at this time
(ACD/Labs 236-model test suite + Mikko's 64-model suite). There are many
errors/omissions in the ACD/Labs suite, and I have not had the time to
check every one of them against the actual text of the BB. So all I can
really say is that in every case that I have checked the BB text, Jmol
agrees -- or I have submitted a correction report with a digraph analysis
-- and in every case that it disagrees with the ACD/Labs suite, it is the
ACD/Labs suite that is mistaken, not Jmol.
Thanks again. John for the great test cases. Do keep sending me any tough
cases you might have.
1018 lines completes Rule 4b (for now!)
Bob
On Tue, May 9, 2017 at 10:04 PM, Robert Hanson <hans...@stolaf.edu> wrote:
> yeah! I'll pass on that one -- after all, you said, "if it's a good
> algorithm, this one will blow up."
>
> On Tue, May 9, 2017 at 5:21 PM, John Mayfield <john.wilkinson...@gmail.com
> > wrote:
>
>> And the CHEBI one? :p
>>
>> On 9 May 2017 at 22:43, Robert Hanson <hans...@stolaf.edu> wrote:
>>
>>> Thanks, again, John. That fix is checked in. I had forgotten to check
>>> for r and s at other than the root atom.
>>>
>>> That reminds me to say that the BB validation suite is missing a lot of
>>> good tests such as this one. So one really great contribution would be to
>>> create an open validation set that would go far beyond the examples in the
>>> BB.
>>>
>>> Bob
>>>
>>>
>>
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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
>
>
--
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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