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

• Published in: Journal of cheminformatics Vol. 14; no. 1; p. 66
• Main Authors: Brammer, Jan C., Blanke, Gerd, Kellner, Claudia, Hoffmann, Alexander, Herres-Pawlis, Sonja, Schatzschneider, Ulrich
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 28.09.2022; BioMed Central Ltd; Springer Nature B.V; BMC
• 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; Molecular representation; Cheminformatics; Chemical identifier; Molecule isomorphism; Molecular graphs; Software library; Canonicalization; Line notations; Python
• ISSN: 1758-2946; 1758-2946
• DOI: 10.1186/s13321-022-00640-5

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