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.