This is very impressive. Well done.
On 27 May 2017 6:32 p.m., "Robert Hanson" <hans...@stolaf.edu> wrote:
> Jmol.___JmolVersion="14.17.1" // 2017.05.27
> *Jmol-14.17.1-binary.zip (69.8 MB)
> <https://sourceforge.net/projects/jmol/files/latest/download?source=files>*
> * A fully validated relatively efficient implementation of
> Cahn-Ingold-Prelog
> * rules for assigning R/S, M/P, and E/Z stereochemical descriptors. Based
> on
> * IUPAC Blue Book rules of 2013.
> * https://iupac.org/projects/project-details/?project_nr=2001-043-1-800
> *
>
> ready for testing. For example:
>
> https://chemapps.stolaf.edu/jmol/jsmol/cip.htm?model=morphine
>
> * Features include:
> *
> * - deeply validated
> *
> * - implemented in Java (Jmol) and JavaScript (JSmol)
> *
> * - only two Java classes; roughly 1000 lines
> *
> * - efficient, one-pass process for each center using a single finite
> digraph for all auxiliary descriptors
> *
> * - exhaustive processing of all 8 sequence rules (1a, 1b, 2, 3, 4a, 4b,
> 4c, 5)
> *
> * - includes R/S, r/s, M/P (axial, not planar), E/Z
> *
> * - covers any-length odd and even cumulenes
> *
> * - uses Jmol conformational SMARTS to detect atropisomers and helicenes
> *
> * - covers chiral phosphorus and sulfur, including trigonal pyramidal
> and tetrahedral
> *
> * - properly treats complex combinations of R/S, M/P, and
> seqCis/seqTrans centers (Rule 4b)
> *
> * - properly treats neutral-species resonance structures using
> fractional atomic mass and a modified Rule 1b
> *
> * - implements CIP spiro rule (BB P-93.5.3.1)
> *
> * - detects small rings (fewer than 8 members) and removes E/Z
> specifications for such
> *
> * - detects chiral bridgehead nitrogens
> *
> * - reports atom descriptor along with the rule that ultimately decided
> it
> *
> * Primary 236-compound Chapter-9 validation set (AY-236) provided by
> Andres
> * Yerin, ACD/Labs (Moscow).
> *
> * Mikko Vainio also supplied a 64-compound testing suite (MV-64), which is
> * available on SourceForge in the Jmol-datafiles directory.
> * (https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol-datafiles/cip
> ).
> *
> * Additional test structures provided by John Mayfield.
> *
> * Additional thanks to the IUPAC Blue Book Revision project, specifically
> * Karl-Heinz Hellwich for alerting me to the errata page for the 2013
> IUPAC
> * specs (http://www.chem.qmul.ac.uk/iupac/bibliog/BBerrors.html), Gerry
> Moss
> * for discussions, Andres Yerin for discussion and digraph checking.
> *
> * Many thanks to the members of the BlueObelisk-Discuss group,
> particularly
> * Mikko Vainio, John Mayfield (aka John May), Wolf Ihlenfeldt, and Egon
> Willighagen, for
> * encouragement, examples, serious skepticism, and extremely helpful
> advice.
> *
>
>
> --
> 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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