WebCocon News

New "Finding Alternative Structures"New "Finding Alternative Structures"!

Added 2019-10-10

The page "Find Alternative Structures" has been updated and enhanced dramatically. This was possible because of Kekule.js, a Javascript programm that, among other things, permits the drawing of molecules. It was combined with an other Javascript 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.

Additional Feature

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.