TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson

TUCAN is a canonical serialization format that is independent of domain-specific concepts of structure and bonding. The atomic number is the only chemical feature that is used to derive the TUCAN format. Other than that, the format is solely based on the molecular topology. Validation is reported on...

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Autores principales: Brammer, Jan C., Blanke, Gerd, Kellner, Claudia, Hoffmann, Alexander, Herres-Pawlis, Sonja, Schatzschneider, Ulrich
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2022
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9520877/
https://www.ncbi.nlm.nih.gov/pubmed/36171627
http://dx.doi.org/10.1186/s13321-022-00640-5
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author Brammer, Jan C.
Blanke, Gerd
Kellner, Claudia
Hoffmann, Alexander
Herres-Pawlis, Sonja
Schatzschneider, Ulrich
author_facet Brammer, Jan C.
Blanke, Gerd
Kellner, Claudia
Hoffmann, Alexander
Herres-Pawlis, Sonja
Schatzschneider, Ulrich
author_sort Brammer, Jan C.
collection PubMed
description TUCAN is a canonical serialization format that is independent of domain-specific concepts of structure and bonding. The atomic number is the only chemical feature that is used to derive the TUCAN format. Other than that, the format is solely based on the molecular topology. Validation is reported on a manually curated test set of molecules as well as a library of non-chemical graphs. The serialization procedure generates a canonical “tuple-style” output which is bidirectional, allowing the TUCAN string to serve as both identifier and descriptor. Use of the Python NetworkX graph library facilitated a compact and easily extensible implementation. GRAPHICAL ABSTRACT: [Image: see text]
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spelling pubmed-95208772022-09-30 TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson Brammer, Jan C. Blanke, Gerd Kellner, Claudia Hoffmann, Alexander Herres-Pawlis, Sonja Schatzschneider, Ulrich J Cheminform Research TUCAN is a canonical serialization format that is independent of domain-specific concepts of structure and bonding. The atomic number is the only chemical feature that is used to derive the TUCAN format. Other than that, the format is solely based on the molecular topology. Validation is reported on a manually curated test set of molecules as well as a library of non-chemical graphs. The serialization procedure generates a canonical “tuple-style” output which is bidirectional, allowing the TUCAN string to serve as both identifier and descriptor. Use of the Python NetworkX graph library facilitated a compact and easily extensible implementation. GRAPHICAL ABSTRACT: [Image: see text] Springer International Publishing 2022-09-28 /pmc/articles/PMC9520877/ /pubmed/36171627 http://dx.doi.org/10.1186/s13321-022-00640-5 Text en © The Author(s) 2022 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
Brammer, Jan C.
Blanke, Gerd
Kellner, Claudia
Hoffmann, Alexander
Herres-Pawlis, Sonja
Schatzschneider, Ulrich
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
title TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
title_full TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
title_fullStr TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
title_full_unstemmed TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
title_short TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
title_sort tucan: a molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
topic Research
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9520877/
https://www.ncbi.nlm.nih.gov/pubmed/36171627
http://dx.doi.org/10.1186/s13321-022-00640-5
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