def test_one_to_three_dissociation():
r = Reactant(name='tet_int', smiles='CC(OS(Cl)=O)(Cl)O')
p1 = Product(name='acyl', smiles='CC(Cl)=[OH+]')
p2 = Product(name='so2', smiles='O=S=O')
p3 = Product(name='chloride', smiles='[Cl-]')
reaction = Reaction(r, p1, p2, p3, solvent_name='thf')
assert reaction.type is Dissociation
# Generate reactants and product complexes then find the single possible
# bond rearrangement
reactant, product = get_complexes(reaction)
reaction.reactant, reaction.product = reactant, product
bond_rearrangs = get_bond_rearrangs(reactant, product, name=str(reaction))
assert len(bond_rearrangs) == 1
os.remove(f'{str(reaction)}_bond_rearrangs.txt')
# This dissociation breaks two bonds and forms none
bond_rearrangement = bond_rearrangs[0]
assert len(bond_rearrangement.fbonds) == 0
assert len(bond_rearrangement.bbonds) == 2
# Ensure there is at least one bond function that could give the TS
ts_funcs_params = get_ts_guess_function_and_params(reaction,
bond_rearrangement)
assert len(list(ts_funcs_params)) > 0
def test_detection():
# F- + H2CCHCH2Cl -> FCH2CHCH2 + Cl-
reaction = Reaction(Reactant(name='F-', charge=-1, atoms=[Atom('F')]),
Reactant(name='alkeneCl', smiles='C=CCCl'),
Product(name='alkeneF', smiles='C=CCF'),
Product(name='Cl-', charge=-1, atoms=[Atom('Cl')]))
assert reaction.type == Substitution
reactant, product = get_complexes(reaction)
bond_rearrs = get_bond_rearrangs(reactant, product, name='SN2')
# autodE should find both direct SN2 and SN2' pathways
assert len(bond_rearrs) == 2
os.remove('SN2_bond_rearrangs.txt')
def find_complexes(self):
self.reactant, self.product = get_complexes(reaction=self)
return None