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Also, we propose modifications of Weininger\u2019s CANON algorithm to avoid its ambiguities (swapping and leveling ranks, incorrect determination of symmetry classes in non-aromatic annulenes, arbitrary selection of atom for breaking ties). The atomic ring invariant and the Modified CANON algorithm allow us to create a rigorous procedure for the generation of canonical SMILES which can be used for accurate and fast structural searching in large chemical databases.<\/jats:p>","DOI":"10.1186\/s13321-020-00453-4","type":"journal-article","created":{"date-parts":[[2020,8,20]],"date-time":"2020-08-20T08:02:32Z","timestamp":1597910552000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Atomic ring invariant and Modified CANON extended connectivity algorithm for symmetry perception in molecular graphs and rigorous canonicalization of SMILES"],"prefix":"10.1186","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9474-7740","authenticated-orcid":false,"given":"Dmytro G.","family":"Krotko","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2020,8,20]]},"reference":[{"key":"453_CR1","doi-asserted-by":"crossref","first-page":"139","DOI":"10.1002\/9783527618279.ch7a","volume-title":"Handbook of chemoinformatics","author":"O Ivanciuc","year":"2003","unstructured":"Ivanciuc O (2003) Canonical numbering and constitutional symmetry. 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