Esempio n. 1
0
    def setUp(self):
        """To be run before each test."""
        molecule = Molecule().from_adjacency_list("""
1  C u0 p0 c0 {2,B} {6,B} {7,S}
2  C u0 p0 c0 {1,B} {3,B} {8,S}
3  C u0 p0 c0 {2,B} {4,B} {9,S}
4  C u0 p0 c0 {3,B} {5,B} {10,S}
5  C u0 p0 c0 {4,B} {6,B} {11,S}
6  C u0 p0 c0 {1,B} {5,B} {12,S}
7  H u0 p0 c0 {1,S}
8  H u0 p0 c0 {2,S}
9  H u0 p0 c0 {3,S}
10 H u0 p0 c0 {4,S}
11 H u0 p0 c0 {5,S}
12 H u0 p0 c0 {6,S}
""")
        bonds = set()
        for atom in molecule.atoms:
            bonds.update(list(atom.bonds.values()))

        ring_atoms, ring_bonds = molecule.get_aromatic_rings()

        self.aromatic_ring = AromaticRing(ring_atoms[0], set(ring_bonds[0]),
                                          bonds - set(ring_bonds[0]))