TY - JOUR A1 - Brammer, Jan C. A1 - Blanke, Gerd A1 - Kellner, Claudia A1 - Hoffmann, Alexander A1 - Herres-Pawlis, Sonja A1 - Schatzschneider, Ulrich T1 - TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson JF - Journal of Cheminformatics N2 - 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. KW - software library KW - cheminformatics KW - molecular representation KW - chemical identifier KW - canonicalization KW - molecule isomorphism KW - line notations KW - molecular graphs KW - python Y1 - 2022 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-299730 SN - 1758-2946 VL - 14 IS - 1 ER -