Contribution from Samuele Giani, Chemical Safety Officer, Universitätsspital Zürich, Simone Baffelli, Scientific IT, Empa – Swiss Federal Laboratories for Materials Science and Technology
SMILES, the Simplified Molecular Input Line Entry System, has long been the lingua franca of cheminformatics. Its reaction variant (rxnSMILES) extends this to transformations, like C=CC=C.C=C>>C1=CCCCC1 for a Diels-Alder cycloaddition.
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