Dear Bob and dear all,
is it possible to use the same feature in JSmol associating it to a
button?. It would be interesting to use it to help students during
nomenclature exercises.
Thanks!
Pierluigi
2016-03-22 19:04 GMT+01:00 Luciano Abriata <luciano_abri...@yahoo.com>:
> Robert, no, I didn't know. And it's amazing!
>
> Can you briefly and very plainly explain how the find() works? I mean,
> what's at the core of the formula-name-smile-etc conversions?
> Luciano
>
>
> ------------------------------
> *De:* Robert Hanson <hans...@stolaf.edu>
> *Para:* "jmol-users@lists.sourceforge.net" <
> jmol-users@lists.sourceforge.net>
> *Enviado:* Martes, 22 de marzo, 2016 15:39:24
> *Asunto:* [Jmol-users] fun with Jmol -- xxxx.find("chemical",...)
>
> Did you know that this is now possible in Jmol:
>
> $ print "C1=CC=CC1=O".find("chemical","name")
> cyclopenta-2,4-dien-1-one
> $ print "succinic anhydride".find("chemical","SMILES")
> O=C1CCC(=O)O1
> $ print "maleic anhydride".find("chemical","SMILES")
> O=C1OC(=O)C=C1
> $ print "maleic anhydride".find("chemical","inchikey")
> FPYJFEHAWHCUMM-UHFFFAOYNA-N
> $ print "cholesterol".find("chemical","inchi")
>
> 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
>
> Bob
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> Chair, Department 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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