PDB-FRAGID

The PDB Fragment Interaction Dataset ( PDB-FRAGID ) encompasses 153 dimeric systems across 17 fragment combinations, providing structures and energies of 3,151,340 representative non-covalent dimers. Dimers are extracted from the PDB dataset with a resolution ≤ 2.5 Å, evaluated at the ωB97X-D3BJ/def2-TZVPP level of theory. Molecules are composed of C, H, O, N, and S. This dataset was originally sourced from https://github.com/hnlab/PDB-FRAGID.PDB片段相互作用数据集（PDB-FRAGID）涵盖17种片段组合下的153个二聚体体系，提供了3151340个具有代表性的非共价二聚体的结构与能量数据。该数据集内的二聚体提取自分辨率不超过2.5埃的PDB数据集，并在ωB97X-D3BJ/def2-TZVPP理论水平下完成了评估。数据集所包含的分子由碳（C）、氢（H）、氧（O）、氮（N）及硫（S）元素组成。本数据集的原始来源为https://github.com/hnlab/PDB-FRAGID。