Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions

Autor:	Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, Aleksandras Konovalovas, Miguel Quirós, Saulius Gražulis
Jazyk:	angličtina
Rok vydání:	2023
Předmět:	Molecular graphs Graph isomorphism SMILES Crystallography Open Database Information technology T58.5-58.64 Chemistry QD1-999
Zdroj:	Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-13 (2023)
Druh dokumentu:	article
ISSN:	1758-2946
DOI:	10.1186/s13321-023-00692-1
Popis:	Abstract Published reports of chemical compounds often contain multiple machine-readable descriptions which may supplement each other in order to yield coherent and complete chemical representations. This publication presents a method to cross-check such descriptions using a canonical representation and isomorphism of molecular graphs. If immediate agreement between compound descriptions is not found, the algorithm derives the minimal set of simplifications required for both descriptions to arrive to a matching form (if any). The proposed algorithm is used to cross-check chemical descriptions from the Crystallography Open Database to identify coherently described entries as well as those requiring further curation.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/2d4e8acf21764e33a0e68217e3bb43bb Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
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