def load_from_rdkit(self):
sm = "CCCC"
mol_rdkit = RDKit.mol_from_smiles(sm)
self.assertFalse(Molecule.find_from_smiles(sm))
m = Molecule.load_from_rdkit(mol_rdkit)
self.assertTrue(Molecule.find_from_smiles(sm))
self.assertEqual(m.mol_rdkit, mol_rdkit)
self.assertEqual(m, Molecule.load_from_rdkit(mol_rdkit))
def run_reaction_(self):
reaction = self.reaction
r_smarts = reaction.smarts
r_smarts = r_smarts.replace("\\", "-").replace("/", "-")
rx = rdChemReactions.ReactionFromSmarts(r_smarts)
products_rdkit = []
if self.reactants.count() == 1:
reactant = self.format_reactant(self.reactants.all()[0].mol_rdkit)
products_rdkit = list(rx.RunReactant(reactant, 0))
elif self.reactants.count() == 2:
reactants = [
self.format_reactant(m.mol_rdkit) for m in self.reactants.all()
]
for i in range(2):
products_rdkit = products_rdkit + list(
rx.RunReactants((reactants[i], reactants[1 - i]))
)
res = {Molecule.load_from_rdkit(m) for m in list(chain(*products_rdkit))} - {
False
}
self.status_code = ReactProcess.status.DONE
self.save()
return res