from rdkit import Chem
from numpy.testing import assert_almost_equal
from mordred.ABCIndex import ABCIndex, ABCGGIndex
# doi:10.2298/JSC150901093F
data = """
CC(C)CCCCCCC 6.58 6.49
CCC(C)CCCCCC 6.47 6.58
CC(C)(C)CCCCCC 6.84 6.82
CCC(C)(C)CCCCC 6.68 6.95
"""[1:-1]
[docs]def test_ABC():
abc = ABCIndex()
abcgg = ABCGGIndex()
for line in data.split('\n'):
smi, dABC, dABCGG = line.strip().split()
mol = Chem.MolFromSmiles(smi)
yield assert_almost_equal, abc(mol), float(dABC), 2
yield assert_almost_equal, abcgg(mol), float(dABCGG), 2