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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Bibliographic Details
Published in:Journal of cheminformatics 2022-09, Vol.14 (1), p.66-66, Article 66
Main Authors: Brammer, Jan C., Blanke, Gerd, Kellner, Claudia, Hoffmann, Alexander, Herres-Pawlis, Sonja, Schatzschneider, Ulrich
Format: Article
Language:English
Subjects:
Atomic properties
Canonicalization
Chemical bonds
Chemical identifier
Cheminformatics
Chemistry
Chemistry and Materials Science
Computational Biology/Bioinformatics
Computer Applications in Chemistry
Documentation and Information in Chemistry
Format
Hydrogen
Inorganic chemistry
Libraries
Ligands
Line notations
Molecular representation
Molecule isomorphism
Open access publishing
Organic chemistry
Periodic system
Periodic table
Theoretical and Computational Chemistry
Topology
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Summary: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
ISSN:1758-2946
1758-2946
DOI:10.1186/s13321-022-00640-5