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JacksonBurnsdjlucey
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remove deprecated tests which are always skipped
see ReactionMechanismGenerator#2796 (comment)
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test/rmgpy/molecule/moleculeTest.py

Lines changed: 0 additions & 93 deletions
Original file line numberDiff line numberDiff line change
@@ -2475,99 +2475,6 @@ def test_get_smallest_set_of_smallest_rings(self):
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cycle_list = mol.get_smallest_set_of_smallest_rings(symmetrized=True)
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assert len(cycle_list) == 6 # satisfying, but no longer the 'true' SSSR
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@pytest.mark.skip("get_deterministic_sssr is deprecated")
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def test_get_deterministic_smallest_set_of_smallest_rings_case1(self):
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"""
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Test fused tricyclic can be decomposed into single rings more
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deterministically
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"""
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smiles = "C1C2C3C=CCCC2C13"
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previous_num_shared_atoms_list = None
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# repeat 100 time to test non-deterministic behavior
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for _ in range(100):
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mol = Molecule().from_smiles(smiles)
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sssr_det = mol.get_deterministic_sssr()
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2492-
num_shared_atoms_list = []
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for i, ring_i in enumerate(sssr_det):
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for j in range(i + 1, len(sssr_det)):
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ring_j = sssr_det[j]
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num_shared_atoms = len(set(ring_i).intersection(ring_j))
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num_shared_atoms_list.append(num_shared_atoms)
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num_shared_atoms_list = sorted(num_shared_atoms_list)
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if previous_num_shared_atoms_list is None:
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previous_num_shared_atoms_list = num_shared_atoms_list
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continue
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assert num_shared_atoms_list == previous_num_shared_atoms_list
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previous_num_shared_atoms_list = num_shared_atoms_list
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@pytest.mark.skip("get_deterministic_sssr is deprecated")
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def test_get_deterministic_smallest_set_of_smallest_rings_case2(self):
2510-
"""
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Test if two possible smallest rings can join the smallest set
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the method can pick one of them deterministically using sum of
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atomic numbers along the rings.
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In this test case and with currect method setup, ring (CCSCCCCC)
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will be picked rather than ring(CCCOCC).
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"""
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smiles = "C1=CC2C3CSC(CO3)C2C1"
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previous_atom_symbols_list = None
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# repeat 100 time to test non-deterministic behavior
2522-
for _ in range(100):
2523-
mol = Molecule().from_smiles(smiles)
2524-
sssr_det = mol.get_deterministic_sssr()
2525-
2526-
atom_symbols_list = []
2527-
for ring in sssr_det:
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atom_symbols = sorted([a.element.symbol for a in ring])
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atom_symbols_list.append(atom_symbols)
2530-
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atom_symbols_list = sorted(atom_symbols_list)
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if previous_atom_symbols_list is None:
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previous_atom_symbols_list = atom_symbols_list
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continue
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assert atom_symbols_list == previous_atom_symbols_list
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previous_atom_symbols_list = atom_symbols_list
2538-
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@pytest.mark.skip("get_deterministic_sssr is deprecated")
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def test_get_deterministic_smallest_set_of_smallest_rings_case3(self):
2541-
"""
2542-
Test if two possible smallest rings can join the smallest set
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the method can pick one of them deterministically when their
2544-
sum of atomic numbers along the rings are also equal to each other.
2545-
2546-
To break the tie, one option we have is to consider adding contributions
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from other parts of the molecule, such as atomic number weighted connectivity
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value and differentiate bond orders when calculating connectivity values.
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"""
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smiles = "C=1CC2C3CSC(O[Si]3)C2C1"
2551-
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previous_atom_symbols_list = None
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# repeat 100 time to test non-deterministic behavior
2554-
for _ in range(100):
2555-
mol = Molecule().from_smiles(smiles)
2556-
sssr_det = mol.get_deterministic_sssr()
2557-
2558-
atom_symbols_list = []
2559-
for ring in sssr_det:
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atom_symbols = sorted([a.element.symbol for a in ring])
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atom_symbols_list.append(atom_symbols)
2562-
2563-
atom_symbols_list = sorted(atom_symbols_list)
2564-
2565-
if previous_atom_symbols_list is None:
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previous_atom_symbols_list = atom_symbols_list
2567-
continue
2568-
assert atom_symbols_list == previous_atom_symbols_list
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previous_atom_symbols_list = atom_symbols_list
2570-
25712478
def test_to_group(self):
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"""
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Test if we can convert a Molecule object into a Group object.

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