We constructed a large dataset containing 15,310 samples, which comprises 7655 positive samples (cocrystals extracted from CCDC) and an equal number of negative samples, as depicted in Supplementary Fig. . MACCS (Molecular ACCess System) keys, derived from SMILES, were used as molecular descriptors. These keys are a sequence of binary digits (0s and 1s) that represent the presence or absence of specific molecular substructures within a compound. Random Forests (RF)