class TestSpecies(unittest.TestCase):
def setUp(self):
self.species = Species(smiles=["CC"])
def test_generate_structures(self):
self.assertIsInstance(self.species.generate_structures(), dict)
self.assertIsInstance(
self.species.generate_structures().values()[0][0], Conformer)
def generate_reactants_and_products(self):
"""
A module that will generate AutoTST Species for a given reaction's
reactants and products
Variabels:
- rmg_reaction (RMGReaction): the RMGReaction of interest
Returns:
- reactants (list): a list of AutoTST Species corresponding to the reactnats
- products (list): a list of AutoTST Species corresponding to the products
"""
if self.rmg_reaction is None:
self.get_rmg_reaction()
self.reactants = []
self.products = []
for react in self.rmg_reaction.reactants:
mol = Species(rmg_species=react)
mol.generate_structures()
self.reactants.append(mol)
for prod in self.rmg_reaction.products:
mol = Species(rmg_species=prod)
mol.generate_structures()
self.products.append(mol)
return self.reactants, self.products
def generate_reactants_and_products(self, rmg_reaction=None):
"""
A module that will generate AutoTST molecules for a given reaction
"""
if not rmg_reaction:
rmg_reaction = self.rmg_reaction
reactants = []
products = []
for react in rmg_reaction.reactants:
mol = Species(rmg_species=react)
mol.generate_structures()
reactants.append(mol)
for prod in rmg_reaction.products:
mol = Species(rmg_species=prod)
mol.generate_structures()
products.append(mol)
self.reactants = reactants
self.products = products
return self.reactants, self.products
def setUp(self):
self.species = Species(smiles=["CC"])