App简介

这是一款有机分子核磁化学位移预测app，用户只需提供smiles或者分子的xyz文件即可预测对应的化学位移。

最佳实践

可以选择输入分子的.xyz文件，也可以手动输入smiles或者绘制分子结构转smiles。详细情况可以参考帮助文档。

示例输入（选择一种即可）

• 1.输入.xyz文件：example.xyz

• 2.输入smiles： CN1C=NC2=C1C(=O)N(C)C(=O)N2C

• 3.绘制分子结构：

示例输出

参考文献

[1] Zhou G, Gao Z, Ding Q, et al. Uni-mol: A universal 3d molecular representation learning framework[J]. 2023.

[2] Kuhn S, Schlörer N E. Facilitating quality control for spectra assignments of small organic molecules: nmrshiftdb2–a free in‐house NMR database with integrated LIMS for academic service laboratories[J]. Magnetic Resonance in Chemistry, 2015, 53(8): 582-589.

[3] Kim Y, Kim W Y. Universal structure conversion method for organic molecules: from atomic connectivity to three‐dimensional geometry[J]. Bulletin of the Korean Chemical Society, 2015, 36(7): 1769-1777.

引用格式

[1] Xu F, Guo W, Wang F, et al. Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts[J]. arXiv preprint arXiv:2408.15681, 2024.

[2] Fanjie, X., Wentao, G., Feng, W., Lin, Y., Hongshuai, W., Fujie, T., Zhifeng, G., Linfeng, Z., Weinan, E., Zhong-Qun, T., & Jun, C. (2024). Towards a Unified Benchmark and Framework for Deep Learning-Based Prediction of Nuclear Magnetic Resonance Chemical Shifts [Data set]. Zenodo. https://doi.org/10.5281/zenodo.13317524