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PDB-FRAGID

Name: PDB-FRAGID
Creator: Zeng, Lejia
Keywords: Machine learning, Non-covalent Interaction

Research datakeyboard_double_arrow_right Dataset 13 May 2025 English Publisher:Zenodo

Authors: Zeng, Lejia;

doi: 10.5281/zenodo.15394561 , 10.5281/zenodo.15394560

PDB-FRAGID

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Abstract

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.

Related Organizations

Tsinghua University
China (People's Republic of)

Keywords

Machine learning, Non-covalent Interaction

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