def test_episode_not_started(self):
mol = molecules.Molecule({'C', 'O'}, 'c1ccccc1')
with self.assertRaisesRegexp(ValueError,
'This episode is terminated.'):
mol.step('Cc1ccccc1')
def test_do_not_allow_removal(self):
mol = molecules.Molecule({'C', 'O'}, 'CC', allow_removal=False)
mol.initialize()
self.assertSetEqual(
mol.get_valid_actions(),
{'CC', 'CCC', 'C#CC', 'CCO', 'CC=O', 'C=CC', 'C=C', 'C#C'})
def test_invalid_actions(self):
mol = molecules.Molecule({'C', 'O'}, 'c1ccccc1')
mol.initialize()
with self.assertRaisesRegexp(ValueError, 'Invalid action.'):
mol.step('C')
def test_ethane_init(self):
mol = molecules.Molecule({'C', 'O'}, 'CC')
mol.initialize()
self.assertSetEqual(
mol.get_valid_actions(),
{'CC', 'C=C', 'CCC', 'C#CC', 'CCO', 'CC=O', 'C', 'C=CC', 'C#C'})
def test_benzene_init(self):
mol = molecules.Molecule({'C', 'O'}, 'c1ccccc1')
mol.initialize()
self.assertSetEqual(mol.get_valid_actions(), {
'Oc1ccccc1', 'c1ccccc1', 'Cc1ccccc1', 'c1cc2cc-2c1', 'c1cc2ccc1-2'
})
def test_empty_init(self):
mol = molecules.Molecule({'C', 'O'})
mol.initialize()
self.assertSetEqual(mol.get_valid_actions(), {'C', 'O'})
def test_more_than_three_possible_bonds(self):
mol = molecules.Molecule({'C', 'S'})
mol.initialize()
mol.step('C')
def test_image_generation(self):
mol = molecules.Molecule({'C', 'O'}, 'c1ccccc1', max_steps=3)
mol.initialize()
image = mol.visualize_state()
del image