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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