COMPRESS_Drugs-GEOM_K25 Dataset
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资源简介：
This dataset contains COMPRESS representations for drug-like molecules from the GEOM-Drugs dataset.Each molecule is represented by K = 25 compressed sites, where each site contains spatial coordinates, partial charge, Lennard-Jones sigma, and Lennard-Jones epsilon parameters. The dataset also includes the corresponding all-atom ligand coordinates and force-field parameters used for comparison and downstream analysis.$
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Zenodo创建时间：
2026-05-07
