omtx/

lula-data-public-train-test

This dataset contains 6,819,817 protein-small-molecule pairs with binary bioactivity labels and fixed train/test splits.

pair_id: stable identifier for the protein-molecule pair. canonical_smiles: canonical molecule SMILES. protein_sequence: amino-acid sequence. uniprot_id: normalized UniProt identifier. label: 1 for binder/active and 0 for non-binder/inactive. split: train or test. sources: public databases contributing… See the full description on the dataset page: https://huggingface.co/datasets/omtx/lula-data-public-train-test.