| Abstract
| - We describe a rigorous and fast algorithm for advanced canonical coding of planar chemical structuresbased on the algorithm of Faulon et al. (J. Chem. Inf. Comput. Sci.2004, 44, 427−436). Our algorithmworks well even for highly symmetric structures; moreover, an advantage of our algorithm includes providinga rigorous canonical numbering of atoms with a consideration of stereochemistry and recognizing symmetricmoieties. The planar structural line notation with the canonical numbering is also fit for use withstereochemical line notation. These capabilities are usable for general purposes in chemical structural codingand are particularly essential for detecting equivalent atoms in NMR studies. This algorithm was implementedon a 13C NMR chemical shift prediction system CAST/CNMR. Applications of the algorithm to severalorganic compounds demonstrate the practical efficiency of the rigorous coding.
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