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TUCAN: A molecular identifier and descriptor applicable to the whole periodic table from hydrogen to oganesson
Journal of Cheminformatics ( IF 7.1 ) Pub Date : 2022-09-28 , DOI: 10.1186/s13321-022-00640-5
Jan C Brammer 1 , Gerd Blanke 2 , Claudia Kellner 3 , Alexander Hoffmann 1 , Sonja Herres-Pawlis 1 , Ulrich Schatzschneider 3
Affiliation  

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.

中文翻译:

TUCAN:一种分子标识符和描述符,适用于从氢到 oganesson 的整个元素周期表

TUCAN 是一种规范的序列化格式,它独立于特定领域的结构和绑定概念。原子序数是唯一用于派生 TUCAN 格式的化学特征。除此之外,格式仅基于分子拓扑。验证报告在手动策划的分子测试集以及非化学图库上。序列化过程生成一个规范的“元组样式”输出,它是双向的,允许 TUCAN 字符串作为标识符和描述符。使用 Python NetworkX 图形库有助于实现紧凑且易于扩展的实现。
更新日期:2022-09-29
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