GlycoNMR

GlycoNMR是由布兰迪斯大学计算机科学系创建的一个大型高质量碳水化合物NMR数据集，包含2609个碳水化合物结构和211,543个注释的核磁共振化学位移，用于精确的原子级预测。数据集通过精心策划，包括两个子集，一个来自Glycosciences.DB，另一个通过GODESS平台模拟。GlycoNMR旨在通过提供丰富的数据资源，加速糖科学的进展，并丰富机器学习社区的数据资源。该数据集的应用领域包括糖科学和糖材料的开发，旨在解决碳水化合物结构与功能关系理解不足的问题。

GlycoNMR is a large-scale high-quality carbohydrate NMR dataset developed by the Department of Computer Science at Brandeis University, which contains 2609 carbohydrate structures and 211,543 annotated nuclear magnetic resonance (NMR) chemical shifts for accurate atomic-level prediction. This carefully curated dataset includes two subsets: one sourced from Glycosciences.DB, and the other simulated via the GODESS platform. GlycoNMR aims to accelerate advancements in glycoscience and enrich the data resources of the machine learning community by providing a rich data repository. Its application fields cover glycoscience and glycomaterials development, targeting the problem of insufficient understanding of the relationship between carbohydrate structures and their functions.