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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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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer International Publishing
2020
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| 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 |