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)
