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

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 isom...

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Autores principales: Merkys, Andrius, Vaitkus, Antanas, Grybauskas, Algirdas, Konovalovas, Aleksandras, Quirós, Miguel, Gražulis, Saulius
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9948373/
https://www.ncbi.nlm.nih.gov/pubmed/36814296
http://dx.doi.org/10.1186/s13321-023-00692-1
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author Merkys, Andrius
Vaitkus, Antanas
Grybauskas, Algirdas
Konovalovas, Aleksandras
Quirós, Miguel
Gražulis, Saulius
author_facet Merkys, Andrius
Vaitkus, Antanas
Grybauskas, Algirdas
Konovalovas, Aleksandras
Quirós, Miguel
Gražulis, Saulius
author_sort Merkys, Andrius
collection PubMed
description 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. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s13321-023-00692-1.
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spelling pubmed-99483732023-02-24 Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions Merkys, Andrius Vaitkus, Antanas Grybauskas, Algirdas Konovalovas, Aleksandras Quirós, Miguel Gražulis, Saulius J Cheminform Research 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. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1186/s13321-023-00692-1. Springer International Publishing 2023-02-23 /pmc/articles/PMC9948373/ /pubmed/36814296 http://dx.doi.org/10.1186/s13321-023-00692-1 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/ (https://creativecommons.org/publicdomain/zero/1.0/) ) applies to the data made available in this article, unless otherwise stated in a credit line to the data.
spellingShingle Research
Merkys, Andrius
Vaitkus, Antanas
Grybauskas, Algirdas
Konovalovas, Aleksandras
Quirós, Miguel
Gražulis, Saulius
Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
title Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
title_full Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
title_fullStr Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
title_full_unstemmed Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
title_short Graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
title_sort graph isomorphism-based algorithm for cross-checking chemical and crystallographic descriptions
topic Research
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9948373/
https://www.ncbi.nlm.nih.gov/pubmed/36814296
http://dx.doi.org/10.1186/s13321-023-00692-1
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