DOAJ Open Access 2022

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

Jan C. Brammer Gerd Blanke Claudia Kellner Alexander Hoffmann Sonja Herres-Pawlis +1 lainnya

Abstrak

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. Graphical Abstract

Topik & Kata Kunci

Information technology Chemistry

Penulis (6)

Jan C. Brammer

Gerd Blanke

Claudia Kellner

Alexander Hoffmann

Sonja Herres-Pawlis

Ulrich Schatzschneider

Format Sitasi

APA MLA BibTeX

Brammer, J.C., Blanke, G., Kellner, C., Hoffmann, A., Herres-Pawlis, S., Schatzschneider, U. (2022). TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson. https://doi.org/10.1186/s13321-022-00640-5

Akses Cepat

PDF tidak tersedia langsung

Cek di sumber asli →

Lihat di Sumber doi.org/10.1186/s13321-022-00640-5

Informasi Jurnal

Tahun Terbit: 2022
Sumber Database: DOAJ
DOI: 10.1186/s13321-022-00640-5
Akses: Open Access ✓