OK, final update for a while. (816 lines, Wolf. I have no idea how that
compares to yours or others' algorithms.)
Open-source, validated IUPAC 2013 preferred IUPAC name (PIN) stereochemical
designations.
Jmol.___JmolVersion="14.15.2" // 4/29/17
-- 816 lines
-- validation data are at https://sourceforge.net/p/
jmol/code/HEAD/tree/trunk/Jmol-datafiles/cip/
-- validates for 160 structures (some duplicates; both cip_examples.zip
and stereo_test_cases.sdf)
-- validates for all cases considered:
-- simple R/S and E/Z
-- small-ring removal of E/Z
-- parallel-strand Rule 4b and Rule 5 (Mata)
-- pseudochiral r/s and m/p
-- odd and even cumulenes
-- atropisomers
-- P, S, As, Se, Sb, Te, Bi, Po trigonal pyramidal and tetrahedral
-- imine and diazine E/Z chirality
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.
Working version in JavaScript can be tested at https://chemapps.stolaf.edu/
jmol/jsmol/jsmetest2.htm
Binary and source at https://sourceforge.net/projects/jmol/files/Jmol/
A great challenge for April!
Bob
On Thu, Apr 27, 2017 at 12:21 AM, Robert Hanson <hans...@stolaf.edu> wrote:
> Rule 5 is done. Fully validating using the first validation set that Mikko
> sent me (86 compounds, roughly, some 2D/3D duplicates). I'm sure there are
> more cases it needs testing with, though.
>
> My algorithm implementation handles Rules 4 and 5 lexicographically so
> that a simple Array.sort(String[]) does the job. Kind of interesting,
> perhaps.
>
> 763 lines, Wolf.
>
> Bob
>
>
>
--
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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