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>{{cite journal | vauthors = Sidorova, J., Anisimova M, '| title = NLP-inspired structural pattern recognition in chemical application',. | journal = Pattern Recognition Letters,. 45| date = August (2014) 11-16| volume = 45 | pages = 11–16 | doi = 10.1016/j.patrec.2014.02.012 }}</ref> as well as a more robust scheme based on statistical pattern recognition.<ref>{{cite journal | vauthors = Sidorova, J, Garcia, J, '| title = Bridging from syntactic to statistical methods: Classification with automatically segmented features from sequences',. | journal = Pattern Recognition, | date = November 2015 | volume = 48 (| issue = 11), 3749-3756| pages = 3749–3756 | doi = 10.1016/j.patcog.2015.05.001 }}</ref>

== Description ==