TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
Please always quote using this URN: urn:nbn:de:bvb:20-opus-299730
- 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 andTUCAN 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.…
Author: | Jan C. Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres-Pawlis, Ulrich Schatzschneider |
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URN: | urn:nbn:de:bvb:20-opus-299730 |
Document Type: | Journal article |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Anorganische Chemie |
Language: | English |
Parent Title (English): | Journal of Cheminformatics |
ISSN: | 1758-2946 |
Year of Completion: | 2022 |
Volume: | 14 |
Issue: | 1 |
Article Number: | 66 |
Source: | Journal of Cheminformatics 2022, 14(1):66. DOI: 10.1186/s13321-022-00640-5 |
DOI: | https://doi.org/10.1186/s13321-022-00640-5 |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 546 Anorganische Chemie |
Tag: | canonicalization; chemical identifier; cheminformatics; line notations; molecular graphs; molecular representation; molecule isomorphism; python; software library |
Release Date: | 2023/02/24 |
Collections: | Open-Access-Publikationsfonds / Förderzeitraum 2022 |
Licence (German): | CC BY: Creative-Commons-Lizenz: Namensnennung 4.0 International |