canonical structure representation

https://doi.org/10.1351/goldbook.11419

A unique representation of the chemical structure of a molecule that is independent of the sequence in which the atoms were ordered in the original input file but is dependent on the algorithm used for the canonicalization.

Notes:
  1. This representation is used to ensure the uniqueness of molecules in a database and to assist identification of molecules in internet searches.
  2. At least one canonicalization algorithm exists for any type of structure file that is the basis of a structure search system.
Source:
PAC, 2016, 88, 239. (Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)) on page 243 [Terms] [Paper]
Citation: 'canonical structure representation' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.11419 RIS BibTex EndNote
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