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TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
Zitieren Sie bitte immer diese 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.…
Autor(en): | 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 |
Dokumentart: | Artikel / Aufsatz in einer Zeitschrift |
Institute der Universität: | Fakultät für Chemie und Pharmazie / Institut für Anorganische Chemie |
Sprache der Veröffentlichung: | Englisch |
Titel des übergeordneten Werkes / der Zeitschrift (Englisch): | Journal of Cheminformatics |
ISSN: | 1758-2946 |
Erscheinungsjahr: | 2022 |
Band / Jahrgang: | 14 |
Heft / Ausgabe: | 1 |
Aufsatznummer: | 66 |
Originalveröffentlichung / Quelle: | Journal of Cheminformatics 2022, 14(1):66. DOI: 10.1186/s13321-022-00640-5 |
DOI: | https://doi.org/10.1186/s13321-022-00640-5 |
Allgemeine fachliche Zuordnung (DDC-Klassifikation): | 5 Naturwissenschaften und Mathematik / 54 Chemie / 546 Anorganische Chemie |
Freie Schlagwort(e): | canonicalization; chemical identifier; cheminformatics; line notations; molecular graphs; molecular representation; molecule isomorphism; python; software library |
Datum der Freischaltung: | 24.02.2023 |
Sammlungen: | Open-Access-Publikationsfonds / Förderzeitraum 2022 |
Lizenz (Deutsch): | CC BY: Creative-Commons-Lizenz: Namensnennung 4.0 International |