def test_methane(self):
smi = 'C'
mol = Molecule().from_smiles(smi)
p_indices = []
_reset_lone_pairs(mol, p_indices)
for at in mol.atoms:
self.assertEquals(at.lone_pairs, 0)
def test_singlet_methylene(self):
adjlist = """
multiplicity 1
1 C u0 p1 c0 {2,S} {3,S}
2 H u0 p0 c0 {1,S}
3 H u0 p0 c0 {1,S}
"""
mol = Molecule().from_adjacency_list(adjlist)
p_indices = [1]
_reset_lone_pairs(mol, p_indices)
for at in mol.atoms:
if at.symbol == 'C':
self.assertEquals(at.lone_pairs, 1)
else:
self.assertEquals(at.lone_pairs, 0)