Graduate School of Engineering, Soka University, Hachioji, Tokyo, Japan.
The Noguchi Institute, Itabashi, Tokyo, Japan.
Bioinformatics. 2019 Jul 15;35(14):2434-2440. doi: 10.1093/bioinformatics/bty990.
Glycans are biomolecules that take an important role in the biological processes of living organisms. They form diverse, complicated structures such as branched and cyclic forms. Web3 Unique Representation of Carbohydrate Structures (WURCS) was proposed as a new linear notation for uniquely representing glycans during the GlyTouCan project. WURCS defines rules for complex glycan structures that other text formats did not support, and so it is possible to represent a wide variety glycans. However, WURCS uses a complicated nomenclature, so it is not human-readable. Therefore, we aimed to support the interpretation of WURCS by converting WURCS to the most basic and widely used format IUPAC.
In this study, we developed GlycanFormatConverter and succeeded in converting WURCS to the three kinds of IUPAC formats (IUPAC-Extended, IUPAC-Condensed and IUPAC-Short). Furthermore, we have implemented functionality to import IUPAC-Extended, KEGG Chemical Function (KCF) and LinearCode formats and to export WURCS. We have thoroughly tested our GlycanFormatConverter and were able to show that it was possible to convert all the glycans registered in the GlyTouCan repository, with exceptions owing only to the limitations of the original format. The source code for this conversion tool has been released as an open source tool.
https://github.com/glycoinfo/GlycanFormatConverter.git.
Supplementary data are available at Bioinformatics online.
糖是生物体内生物过程中起重要作用的生物分子。它们形成多种复杂的结构,如分支和环状形式。在 GlyTouCan 项目中,提出了 Web3 碳水化合物结构的独特表示法 (WURCS),作为一种独特表示聚糖的新线性表示法。WURCS 为其他文本格式不支持的复杂聚糖结构定义了规则,因此可以表示各种各样的聚糖。然而,WURCS 使用复杂的命名法,因此不易读懂。因此,我们旨在通过将 WURCS 转换为最基本和最广泛使用的 IUPAC 格式来支持 WURCS 的解释。
在这项研究中,我们开发了 GlycanFormatConverter,并成功地将 WURCS 转换为三种 IUPAC 格式(IUPAC-Extended、IUPAC-Condensed 和 IUPAC-Short)。此外,我们实现了导入 IUPAC-Extended、KEGG 化学功能 (KCF) 和 LinearCode 格式以及导出 WURCS 的功能。我们对 GlycanFormatConverter 进行了全面测试,能够证明它可以转换 GlyTouCan 存储库中注册的所有聚糖,只有在原始格式的限制下才会出现例外。此转换工具的源代码已作为开源工具发布。
https://github.com/glycoinfo/GlycanFormatConverter.git。
补充数据可在生物信息学在线获得。