maomlab/Molecule3D
收藏Hugging Face2025-08-17 更新2025-04-26 收录
下载链接：
https://hf-mirror.com/datasets/maomlab/Molecule3D
下载链接
链接失效反馈官方服务：
资源简介：
Molecule3D是一个包含约400万个分子基态几何结构的数据集，这些几何结构是通过密度泛函理论（DFT）计算得到的。数据集包括SMILES、sdf格式文件以及分子的3D属性。数据集已经通过随机分割和支架分割两种方式进行了划分，并且上传到我们的仓库中。
Molecule3D is a comprehensive dataset containing ground-state geometries derived from Density Functional Theory (DFT) calculations for approximately 4 million molecules. This dataset includes SMILES, sdf files, and 3D properties of molecules, and has been split into random and scaffold subsets and uploaded to our repository.
提供机构：
maomlab
