def reactants_to_fingerprint(args, config):
"""
Convert a SMILES string of reactants to a fingerprint
:param args: the SMILES in the first element
:type args: tuple
:param config: the settings
:type config: Config
:return: the fingerprint
:rtype: numpy.ndarray
"""
reactants_smiles = args[0]
fingerprints = []
for smiles in reactants_smiles.split("."):
try:
mol = Molecule(smiles=smiles, sanitize=True)
except MoleculeException:
pass
else:
if mol.has_atom_mapping():
fingerprints.append(
mol.fingerprint(
config["fingerprint_radius"], config["fingerprint_len"]
)
)
return sum(fingerprints)
def test_fingerprint():
mol = Molecule(smiles="O")
assert sum(mol.fingerprint(2)) == 1
assert sum(mol.fingerprint(2, 10)) == 1