Molecular Embedding–Based Algorithm Selection in Protein–Ligand Docking

This archive contains the processed benchmark datasets, model checkpoint, and performance data used in the paper “Molecular Embedding–Based Algorithm Selection in Protein–Ligand Docking”. It includes processed graphs, split definitions, labels, and the trained model weights used to reproduce the main table and primary figures. The segments of protein embeddings need to be fused before unzipping: cat protein_graphs_part_* > protein_graphs_esmc_600m.tar.gz