ingenix/lig_ds_octo_smoke

该数据集是一个包含配体信息的化学数据集，具有多个特征，包括配体ID、PDB ID、解析分子、SMILES表示、距离矩阵、邻接矩阵、部分电荷和口袋中的对称性等。数据集被划分为训练集，可用于化学信息学和分子建模相关的研究和开发。

This dataset is a chemical dataset containing ligand information with multiple features including ligand IDs, PDB IDs, parsed molecules, SMILES representations, distance matrices, adjacency matrices, partial charges, and symmetries in pockets. The dataset is split into a training set, which can be used for research and development in cheminformatics and molecular modeling.