Esempi in Python per Molecule.generate_resonance_structures

Esempio n. 1

    def test_aromatic_resonance_structures(self):
        """Test that different resonance structures give identical InChIs."""
        mol = Molecule().from_adjacency_list("""
multiplicity 2
1  C u0 p0 c0 {2,D} {14,S} {18,S}
2  C u0 p0 c0 {1,D} {3,S} {19,S}
3  C u0 p0 c0 {2,S} {4,D} {20,S}
4  C u0 p0 c0 {3,D} {5,S} {13,S}
5  C u0 p0 c0 {4,S} {6,S} {14,D}
6  C u0 p0 c0 {5,S} {7,D} {21,S}
7  C u0 p0 c0 {6,D} {8,S} {22,S}
8  C u0 p0 c0 {7,S} {9,D} {13,S}
9  C u0 p0 c0 {8,D} {10,S} {23,S}
10 C u0 p0 c0 {9,S} {11,D} {24,S}
11 C u0 p0 c0 {10,D} {12,S} {25,S}
12 C u0 p0 c0 {11,S} {13,D} {26,S}
13 C u0 p0 c0 {4,S} {8,S} {12,D}
14 C u0 p0 c0 {1,S} {5,D} {15,S}
15 C u1 p0 c0 {14,S} {16,S} {17,S}
16 H u0 p0 c0 {15,S}
17 H u0 p0 c0 {15,S}
18 H u0 p0 c0 {1,S}
19 H u0 p0 c0 {2,S}
20 H u0 p0 c0 {3,S}
21 H u0 p0 c0 {6,S}
22 H u0 p0 c0 {7,S}
23 H u0 p0 c0 {9,S}
24 H u0 p0 c0 {10,S}
25 H u0 p0 c0 {11,S}
26 H u0 p0 c0 {12,S}
""")
        res = mol.generate_resonance_structures()

        inchi_list = [struct.to_inchi() for struct in res]

        expected_inchi = 'InChI=1S/C15H11/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H2'

        for inchi in inchi_list:
            self.assertEqual(inchi, expected_inchi)

Esempio n. 2

File: translatorTest.py Progetto: ReactionMechanismGenerator/RMG-Py

    def test_aromatic_resonance_structures(self):
        """Test that different resonance structures give identical InChIs."""
        mol = Molecule().fromAdjacencyList("""
multiplicity 2
1  C u0 p0 c0 {2,D} {14,S} {18,S}
2  C u0 p0 c0 {1,D} {3,S} {19,S}
3  C u0 p0 c0 {2,S} {4,D} {20,S}
4  C u0 p0 c0 {3,D} {5,S} {13,S}
5  C u0 p0 c0 {4,S} {6,S} {14,D}
6  C u0 p0 c0 {5,S} {7,D} {21,S}
7  C u0 p0 c0 {6,D} {8,S} {22,S}
8  C u0 p0 c0 {7,S} {9,D} {13,S}
9  C u0 p0 c0 {8,D} {10,S} {23,S}
10 C u0 p0 c0 {9,S} {11,D} {24,S}
11 C u0 p0 c0 {10,D} {12,S} {25,S}
12 C u0 p0 c0 {11,S} {13,D} {26,S}
13 C u0 p0 c0 {4,S} {8,S} {12,D}
14 C u0 p0 c0 {1,S} {5,D} {15,S}
15 C u1 p0 c0 {14,S} {16,S} {17,S}
16 H u0 p0 c0 {15,S}
17 H u0 p0 c0 {15,S}
18 H u0 p0 c0 {1,S}
19 H u0 p0 c0 {2,S}
20 H u0 p0 c0 {3,S}
21 H u0 p0 c0 {6,S}
22 H u0 p0 c0 {7,S}
23 H u0 p0 c0 {9,S}
24 H u0 p0 c0 {10,S}
25 H u0 p0 c0 {11,S}
26 H u0 p0 c0 {12,S}
""")
        res = mol.generate_resonance_structures()

        inchi_list = [struct.toInChI() for struct in res]

        expected_inchi = 'InChI=1S/C15H11/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H2'

        for inchi in inchi_list:
            self.assertEqual(inchi, expected_inchi)