This repository contains the ReverseLigQ dataset files in a simplified layout designed to be loaded with a LigandStore/Representation interface (compound representations) plus organism-level auxiliary tables (ReverseLigQ metadata).

Directory layout

compound_data/ pdb_chembl/ ligands.parquet reps/ chemberta_zinc_base_768.dat chemberta_zinc_base_768.meta.json morgan_1024_r2.dat morgan_1024_r2.meta.json… See the full description on the dataset page: https://huggingface.co/datasets/gschottlender/reverse_ligq.