def test_run():
tsf = Transformation.from_smiles("N1C=CC2=C1C=CC=C2",
"OC1=CC2=C(NC=C2)C=C1")
products = tsf.run("N1C=CC2=C1C=CC=C2")
assert [p.smiles for p in products] == ["Oc1ccc2c(c1)C=CN2"]
tsf = Transformation.from_smiles("N1C=CC2=C1C=CC=C2",
"OC1=CC2=C(NC=C2)C=C1")
products = tsf.run("N1C=CC2=C1C=CC=C2")
assert [p.smiles for p in products] == ["Oc1ccc2c(c1)C=CN2"]
tsf = Transformation.from_smiles("OC1=CC=CC=C1", "OC1=CC=CC=C1Br")
products = tsf.run("CCC1=CC=CC=C1O")
assert [p.smiles for p in products] == ["CCc1cccc(Br)c1O"]
products = tsf.run("CCC1=CC=CC(CC)=C1O")
assert not products
def test_preserve_explicit_H():
tsf = Transformation.from_smiles("[H]C([H])([H])OC1=CC=CC=C1",
"OC1=CC=CC=C1")
assert (
tsf.smarts ==
"[#1]-[#6:3](-[#1])(-[#1])-[#8:1]-[#6:2]1:[#6:4]:[#6:6]:[#6:8]:[#6:7]:[#6:5]:1>>[#8:1](-[#6:2]1:[#6:4]:[#6:6]:[#6:8]:[#6:7]:[#6:5]:1)-[#1:3]"
)
def test_simplify():
tsf = Transformation.from_smiles(
"OCC1OC(Oc2cc(O)c3c(occc3=O)c2O)C(O)C(O)C1O",
"CC(=O)OCC1OC(Oc2cc(O)c3c(occc3=O)c2O)C(O)C(O)C1O",
)
assert (tsf.simplify()[0].smarts ==
"[#8:1](-[#6:2])-[#1:3]>>[#6]-[#6:3](=[#8])-[#8:1]-[#6:2]")
async def transformations_from_smiles(
smiles: List[str] = Body(..., example=["CCO", "CCOC"]),
reverse: bool = Body(False, example=["CCO", "CCOC"]),
params: SimplifierParams = Body(BaseModel(), example=SimplifierParams()),
):
result = []
transformation = Transformation.from_smiles(*smiles)
simplified = transformation.simplify(**params.dict())
idx = 0
for tsf in simplified:
result.append(gen_tsf_data(idx, tsf))
idx += 1
if reverse:
tsf.reverse()
result.append(gen_tsf_data(idx, tsf))
idx += 1
return result
def test_simplify_keep_conjugated(conjugated, smarts):
smiles = [r"CC\C=C\C1=CC(O)=CC=C1", r"CC\C=C\C1=CC(OC)=CC=C1"]
tsf = Transformation.from_smiles(*smiles)
simp = tsf.simplify(conjugated=conjugated)[0]
assert simp.smarts == smarts
def test_simplify_keep_hetero_atoms(hetero_atoms, smarts):
smiles = [r"OCO", r"COCO"]
tsf = Transformation.from_smiles(*smiles)
simp = tsf.simplify(hetero_atoms=hetero_atoms)[0]
assert simp.smarts == smarts
def test_simplify_to_many_transformations(smiles_set, smarts_simplified):
tsf = Transformation.from_smiles(*smiles_set)
assert set([simp.smarts
for simp in tsf.simplify()]) == set(smarts_simplified)
def test_from_smiles():
tsf = Transformation.from_smiles("OC1=CC=CC=C1", "OC1=CC=CC=C1Br")
assert tsf.smarts == SMARTS
def test_simplify_keep_aromatization(smiles_set, smarts_simplified):
tsf = Transformation.from_smiles(*smiles_set)
assert tsf.simplify()[0].smarts == smarts_simplified