There has been increasing interest in the use of deep neural networks for de novo design of molecules with desired properties. A common approach is to train a generative model on SMILES strings and then use this to generate SMILES strings for molecules with a desired property. Unfortunately, these SMILES strings are often not syntactically valid due to elements of SMILES syntax that must occur in pairs.
O'Boyle N, Dalke A. DeepSMILES: An Adaptation of SMILES for Use in Machine-Learning of Chemical Structures. ChemRxiv. Cambridge: Cambridge Open Engage; 2018; This content is a preprint and has not been peer-reviewed.
cheminformatics, SMILES format,
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