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Molecular Query Language

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The Molecular Query Language (MQL) was designed for allowing more complex and problem specific search methods in chemoinformatics. The query language is based on an extended Backus–Naur form (EBNF) using JavaCC. In contrast to SMARTS queries this allows the specification of spatial and physicochemical properties of atoms and bonds. Furthermore can it be easily extended to non-atom-based graphs, called reduced feature graphs.

See also

References

  • E. Proschak, J. K. Wegner, A. Schüller, G. Schneider, U. Fechner, Molecular Query Language (MQL)-A Context-Free Grammar for Substructure Matching, J. Chem. Inf. Model., 2007, 47, 295-301. doi:10.1021/ci600305h
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