def test_ecfp_repr():
"""Test exact ECFP representation to track down the changes"""
mol = oddt.toolkit.readstring(
"smi", "CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(=O)N3CCC4=C(C3)C=CS4")
res = [(6, 0, 1, 3, 0, 0, 0), (6, 0, 3, 0, 0, 1, 1), (6, 0, 3, 0, 0, 1, 1),
(6, 0, 3, 0, 0, 1, 1), (6, 0, 2, 1, 0, 1, 1), (6, 0, 2, 1, 0, 1, 1),
(6, 0, 2, 1, 0, 1, 1), (6, 0, 1, 3, 0, 0, 0), (7, 0, 2, 1, 0, 0, 0),
(6, 0, 3, 0, 0, 0, 0), (8, 0, 1, 0, 0, 0, 0), (6, 0, 2, 2, 0, 0, 0),
(7, 0, 3, 0, 0, 1, 0), (6, 0, 2, 2, 0, 1, 0), (6, 0, 2, 2, 0, 1, 0),
(7, 0, 3, 0, 0, 1, 0), (6, 0, 2, 2, 0, 1, 0), (6, 0, 2, 2, 0, 1, 0),
(6, 0, 2, 2, 0, 0, 0), (6, 0, 3, 0, 0, 0, 0), (8, 0, 1, 0, 0, 0, 0),
(7, 0, 3, 0, 0, 1, 0), (6, 0, 2, 2, 0, 1, 0), (6, 0, 2, 2, 0, 1, 0),
(6, 0, 3, 0, 0, 1, 1), (6, 0, 3, 0, 0, 1, 1), (6, 0, 2, 2, 0, 1, 0),
(6, 0, 2, 1, 0, 1, 1), (6, 0, 2, 1, 0, 1, 1),
(16, 0, 2, 0, 0, 1, 1)]
assert_array_equal(
[_ECFP_atom_repr(mol, i) for i in range(len(mol.atoms))], res)
def time_ecfp_atom_repr(self):
for mol in self.mols:
for atom in mol.atoms:
if atom.atomicnum > 1:
_ECFP_atom_repr(mol, atom.idx0)