def _run_at_all_rct(rxn, mol1, mol2):
library = []
rxn = rdChemReactions.ReactionFromSmarts(rdChemReactions.ReactionToSmarts(rxn))
# display(rxn)
m1 = rxn.GetReactantTemplate(0)
m2 = rxn.GetReactantTemplate(1)
mol1_valid = mol1 is not None
mol2_valid = mol2 is not None
isR1 = mol1_valid and mol1.HasSubstructMatch(m1)
isR2 = mol1_valid and mol1.HasSubstructMatch(m2)
if isR1 and mol2_valid and mol2.HasSubstructMatch(m2):
library.extend(rxn.RunReactants((mol1, mol2)))
if isR2 and mol2_valid and mol2.HasSubstructMatch(m1):
library.extend(rxn.RunReactants((mol2, mol1)))
if library:
library = list(itertools.chain(*library))
for m in library:
mol = None
mSmi = ""
try:
mSmi = Chem.MolToSmiles(m)
mol = dm.to_mol(mSmi)
except:
pass
if mol is None:
try:
mol.UpdatePropertyCache()
mol = dm.sanitize_mol(mol)
mSmi = Chem.MolToSmiles(m)
mol = dm.to_mol(mSmi)
except:
pass
if mSmi:
yield mol, mSmi
def testRoundTripException(self):
smarts = '[C:1]([C@:3]1([OH:24])[CH2:8][CH2:7][C@H:6]2[C@H:9]3[C@H:19]([C@@H:20]([F:22])[CH2:21][C@:4]12[CH3:5])[C@:17]1([CH3:18])[C:12](=[CH:13][C:14](=[O:23])[CH2:15][CH2:16]1)[CH:11]=[CH:10]3)#[CH:2].C(Cl)CCl.ClC1C=CC=C(C(OO)=[O:37])C=1.C(O)(C)(C)C>C(OCC)(=O)C>[C:1]([C@:3]1([OH:24])[CH2:8][CH2:7][C@H:6]2[C@H:9]3[C@H:19]([C@@H:20]([F:22])[CH2:21][C@:4]12[CH3:5])[C@:17]1([CH3:18])[C:12](=[CH:13][C:14](=[O:23])[CH2:15][CH2:16]1)[C@H:11]1[O:37][C@@H:10]31)#[CH:2]'
rxn = rdChemReactions.ReactionFromSmarts(smarts)
# this shouldn't throw an exception
smarts = rdChemReactions.ReactionToSmarts(rxn)
