Simplified Molecular Input Line Entry System: Difference between revisions

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==SMILES definition as strings of a context-free language==

From the view point of a formal language theory, SMILES is a word. A SMILES is parsable with a context-free parser. The use of this representation has been in the prediction of biochemical properties (incl. toxicity and [[biodegradability]]) based on the main principle of chemoinformatics that similar molecules have similar properties. The predictive models implemented a syntactic pattern recognition approach (which involved defining a molecular distance) <ref>Sidorova, J. Anisimova M, 'NLP-inspired pattern recognition in chemical application', Pattern Recognition Letters, 45 (2014) 11-16.</ref> as well as a more robust scheme based on statistical pattern recognition.<ref>Sidorova, J, Garcia, J, 'Bridging from syntactic to statistical methods: Classification with automatically segmented features from sequences', Pattern Recognition, 48 (11), 3749-3756</ref>

== Description ==