Ejemplo n.º 1
0
    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)
Ejemplo n.º 2
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)