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Aromaticity (cheminformatics)

Aromaticity detection in cheminformatics refers to computational algorithms and models used to identify aromatic ring systems in molecular graphs. Unlike the chemical concept of aromaticity, which describes the special stability of certain cyclic conjugated systems, computational aromaticity is primarily a nomenclature and data representation concern.…

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Background

Kekulé formsSMILESMMFF94NMRHückel's rule
5 related topics

Challenges and limitations

CyclooctatetraeneAzuleneNaphthaleneTautomericCyclobutadiene
5 related topics

Standards efforts

IUPAC
1 related topics

Aromaticity models by toolkit

Chemistry Development KitRDKitOpen Babel
3 related topics

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Background

Algorithm components

  • OpenEye OpenEye Scientific Software

Aromaticity models by toolkit

Challenges and limitations

Standards efforts

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Aromaticity (cheminformatics)

Nodes26
Edges25
Triples2
Avg. degree1.92
Density0.076923
Components1

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Important terminology

aromaticity systems cheminformatics ring aromatic models smiles molecular computational different cycle perception chemical cycles single toolkits algorithms opensmiles openeye bonds

Entity relationships Subject–Predicate–Object triples

SubjectPredicateObjectConfidenceSrc
MMFF94 have their own aromaticity models for atom typing purposes.Relationship to chemical aromaticityThe computational definition of aromaticity differs substantially from the chemical conceptinstance ofMolecular mechanics force fields0.80text
MMFF94 have their own aromaticity models for atom typing purposesinstance ofMolecular mechanics force fields0.80text

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