[LON-CAPA-users] organicresponse jmeanswer format?
Mills, Douglas G
dmills at illinois.edu
Wed Apr 13 22:33:00 EDT 2016
Thanks Damien! That's very helpful for understanding what's going on there.
-sent from mobile-
On Apr 13, 2016, at 5:33 PM, Damien Guillaume <damieng at msu.edu> wrote:
>> I'm not recognizing or finding the name of the format used in organicresponse questions for the jmeanswer as in
>> jmeanswer="4 3 C 6.33 -6.22 C 7.73 -6.22 O 8.43 -7.43 O 8.43 -5.00 1 2 1 2 3 1 2 4 2"
> From http://www.molinspiration.com/jme/doc/jme_functions.html :
> the format of the JME String is as follows
> natoms nbonds (atomic_symbol x_coord y_coord) for all atoms (atom1 atom2 bond_order) for all bonds
> (for stereo bonds the bond order is -1 for up and -2 for down from the first to the second atom)
> JME tries to guess valence model (number of hydrogens) on the atom, you can force your model by enclosing the atom symbol in square brackets (i.e. [NH2+])
> Molecules in multipart system are separated by the | character. Components of the reaction are separated by the > character. The JME string for the reaction is thus "reactant1 | reactant 2 ... > modulator(s) > product(s)"
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