New "Finding Alternative Structures"New "Finding Alternative Structures"!
The page "Find Alternative Structures" has been updated and enhanced dramatically.
programm "13C NMR shift prediction for a molecule input as a SMILES string", by
T. W. Shattuck, Dept. of Chemistry, Colby College, Waterville, ME 04901, USA, for
the prediction of carbon chemical shifts.
Thanks to this combination, now a much more reliable search for alternative
structures is possible.
Kekule.js has the capability of also drawing arrows into structures, a feature that
we are putting to use for WebCocon. Now it is possible to define correlations by
drawing arrows between carbons. If the arrows are left uncolored, the system
automatically verifies the possible correlations that could fit the arrow, and
includes them into the correlations list. Colored arrows can be used to specifically
define certain correlations. More details follow soon.