CASF-2016 dataset prepared for DeepDock evaluation

CASF-2016 data used to evaluate DeepDock. The file contains information of 285 protein ligand complexes extracted from CASF-2016. They have been preprocessed using MaSSIF and are ready to be used as input using Pytorch geometric. The target is represented by a mesh, each node contains 4 physchem properties. The ligand is represented as a 2D graph where node features represent atom type and edge features represent bond types.

本数据集为用于评估DeepDock的CASF-2016数据集。该文件包含从CASF-2016中提取的285个蛋白质-配体复合物（protein ligand complexes）的相关信息。所有复合物均已通过MaSSIF完成预处理，可直接作为PyTorch几何（PyTorch Geometric）的输入数据使用。该数据集中，靶点以网格（mesh）形式表征，每个节点包含4种物理化学（physchem）性质；配体则以二维图形式表征，其节点特征用于表示原子类型，边特征用于表示键型。