Atomic ring invariant and Modified CANON extended connectivity algorithm for symmetry perception in molecular graphs and rigorous canonicalization of SMILES

We propose new invariant (the product of the corresponding primes for the ring size of each bond of an atom) as a simple unambiguous ring invariant of an atom that allows distinguishing symmetry classes in the highly symmetrical molecular graphs using traditional local and distance atom invariants....

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Detalles Bibliográficos
Autor principal: Krotko, Dmytro G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2020
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7439248/
https://www.ncbi.nlm.nih.gov/pubmed/33431026
http://dx.doi.org/10.1186/s13321-020-00453-4

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7439248/
https://www.ncbi.nlm.nih.gov/pubmed/33431026
http://dx.doi.org/10.1186/s13321-020-00453-4

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