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- Title
TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson.
- Authors
Brammer, Jan C.; Blanke, Gerd; Kellner, Claudia; Hoffmann, Alexander; Herres-Pawlis, Sonja; Schatzschneider, Ulrich
- Abstract
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.
- Subjects
ATOMIC number; HYDROGEN; MOLECULAR graphs; PYTHON programming language; ISOMORPHISM (Mathematics); SUPERHEAVY elements
- Publication
Journal of Cheminformatics, 2022, Vol 14, Issue 1, p1
- ISSN
1758-2946
- Publication type
Article
- DOI
10.1186/s13321-022-00640-5