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

2022; BioMed Central; Volume: 14; Issue: 1 Linguagem: Inglês

10.1186/s13321-022-00640-5

1758-2946

Jan Brammer, Gerd Blanke, Claudia Kellner, Alexander Hoffmann, Sonja Herres‐Pawlis, Ulrich Schatzschneider,

Analytical Chemistry and Chromatography

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.