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

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

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...

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Bibliographic Details
Main Authors: Andrius Merkys, Antanas Vaitkus, Algirdas Grybauskas, Aleksandras Konovalovas, Miguel Quirós, Saulius Gražulis
Format: Article
Language:English
Published: BMC 2023-02-01
Series:Journal of Cheminformatics
Subjects:
Molecular graphs
Graph isomorphism
SMILES
Crystallography Open Database
Online Access:https://doi.org/10.1186/s13321-023-00692-1

Internet

https://doi.org/10.1186/s13321-023-00692-1

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