KPC-2 / OXA-48 Dataset, Pocket–Ligand Graphs and Baseline Model

This deposition contains extracted binding pockets, ligand graphs, PyTorch Geometric dataset pairs, automated and manual activity label assignments, and training scripts for KPC-2 / OXA-48 inhibitor modeling.本数据集存档包含提取得到的结合口袋、配体图、PyTorch Geometric数据集对、自动化与人工活性标签标注结果，以及用于KPC-2/OXA-48抑制剂建模的训练脚本。