The code used for the generation of 13C chemical shifts takes SMILES as input, therefore the molecule is converted to smiles before submission. The SMILES conversion does not preserve the atom numbering, therefore, in order to be able to use experimental data that was drawn in the editor, the molecule has to be optimized. The optimization consists of creation of the SMARTS representation of the molecule followed by back-conversion to the molecule in the editor. With this experimental dta drawn in the editor can be interpreted correctly.       This will create the correlation table based on the information in the molecule editor. Should you change the molecule please redo the preprocessing, otherwise the correlations will not match with the molecule.


Molecule SMARTS

Molecule MOL

C13 Shifts

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