def mutagenicity_molecules(sdf=MUTAGENICITY_SDF): return MoleculesFromRDKit(sdf=sdf, dataset_id='Mutagenicity', label_extractor='Activity', source_extractor='Source', label2target=string2binary('1'), num_expected_mols=MUTAGENICITY_NUM_EXPECTED_MOLS)
def herg_mlsmr_molecules(sdf=HERG_MLSMR): return MoleculesFromRDKit(sdf=sdf, dataset_id='hERG-mlsmr', label_extractor='Activity', source_extractor='Source', label2target=string2binary('1'), num_expected_mols=HERG_MLSMR_NUM_EXPECTED_MOLS)
def pgpcruciani_molecules(sdf=PGPCRUCIANI_SDF): return MoleculesFromRDKit(sdf=sdf, dataset_id='PgPCruciani', label_extractor='Activity', source_extractor='Source', label2target=string2binary('1'), num_expected_mols=PGPCRUCIANI_NUM_EXPECTED_MOLS)
def bcrp_molecules(sdf=BCRP_SDF): return MoleculesFromRDKit(sdf=sdf, dataset_id='BCRP', label_extractor='Activity', source_extractor='ActivitySource', label2target=string2binary('INHIBITOR'), num_expected_mols=BCRP_NUM_EXPECTED_MOLS)
def pgpbarbaraverapamil_molecules(sdf=PGPBARBARAVERAPAMIL_SDF): return MoleculesFromRDKit(sdf=sdf, dataset_id='PgPBarbaraVerapamil', label_extractor='Activity', source_extractor='Source', label2target=string2binary('1'), num_expected_mols=PGPBARBARAVERAPAMIL_NUM_EXPECTED_MOLS)