[LON-CAPA-users] organicresponse jmeanswer format?
damieng at msu.edu
Wed Apr 13 18:04:45 EDT 2016
> 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
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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