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

Journal of Cheminformatics

Research

Miguel Quirós¹  Aleksandras Konovalovas²  Antanas Vaitkus³  Saulius Gražulis³  Andrius Merkys³  Algirdas Grybauskas³ 

[1] Departamento de Química Inorgánica, Universidad de Granada, 18071, Granada, Spain;Department of Biochemistry and Molecular Biology, Institute of Biosciences, Life Sciences Center, Vilnius University, Vilnius, Lithuania;Sector of Crystallography and Chemical Informatics, Institute of Biotechnology, Life Sciences Center, Vilnius University, Vilnius, Lithuania;

关键词: Molecular graphs;    Graph isomorphism;    SMILES;    Crystallography Open Database;   

DOI  :  10.1186/s13321-023-00692-1

 received in 2022-08-17, accepted in 2023-02-02,  发布年份 2023

来源: Springer

【 摘 要 】

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.

【 授权许可】

CC BY   
© The Author(s) 2023

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