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

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

Abstract 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 inv...

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Bibliographic Details
Main Author: Dmytro G. Krotko
Format: Article
Language:English
Published: BMC 2020-08-01
Series:Journal of Cheminformatics
Subjects:
Molecular graphs
Symmetry perception
SMILES
Canonicalization
Online Access:http://link.springer.com/article/10.1186/s13321-020-00453-4

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