We are blessed in modern cheminformatics that several options exist for chemical structural representation within computer software and databases. These days we almost take it for granted that these work so well. SMILES chemical notation method is lightweight (low memory) and is human readable (well, for those of us who have worked with them for a while). This paper describes a method of generating canonical SMILES notation, that is a unique single representation for every molecule. This is hugely beneficial because they can be used as keys in databases and exact matches found very quickly.
SMILES. 2. Algorithm for generation of unique SMILES notation
Weininger, D.; Weininger, A.; Weininger, J.L.; J. Chem. Inf. Comput. Sci.1989, 29, 297-101
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