def testFromOldAdjacencyList1(self):
"""
Test we can read an old style adjacency list with implicit hydrogens 1
"""
adjList = """
1 O 0
""" # should be Water
molecule = Molecule().fromAdjacencyList(adjList)
self.assertEqual(molecule.getFormula(), 'H2O')
def testFromIntermediateAdjacencyList1(self):
"""
Test we can read an intermediate style adjacency list with implicit hydrogens 1
"""
adjList = """
1 O 0 2
""" # should be Water
molecule = Molecule().fromAdjacencyList(adjList, saturateH=True)
self.assertEqual(molecule.getFormula(), 'H2O')
def testFromOldAdjacencyList1(self):
"""
Test we can read an old style adjacency list with implicit hydrogens 1
"""
adjList = """
1 O 0
""" # should be Water
molecule = Molecule().fromAdjacencyList(adjList)
self.assertEqual(molecule.getFormula(), 'H2O')
def testFromIntermediateAdjacencyList1(self):
"""
Test we can read an intermediate style adjacency list with implicit hydrogens 1
"""
adjList = """
1 O 0 2
""" # should be Water
molecule = Molecule().fromAdjacencyList(adjList, saturateH=True)
self.assertEqual(molecule.getFormula(), 'H2O')
def testPickle(self):
"""
Test that a Molecule object can be successfully pickled and
unpickled with no loss of information.
"""
molecule0 = Molecule().fromSMILES('C=CC=C[CH2]C')
molecule0.updateAtomTypes()
molecule0.updateConnectivityValues()
import cPickle
molecule = cPickle.loads(cPickle.dumps(molecule0))
self.assertEqual(len(molecule0.atoms), len(molecule.atoms))
self.assertEqual(molecule0.getFormula(), molecule.getFormula())
self.assertTrue(molecule0.isIsomorphic(molecule))
self.assertTrue(molecule.isIsomorphic(molecule0))
def testPickle(self):
"""
Test that a Molecule object can be successfully pickled and
unpickled with no loss of information.
"""
molecule0 = Molecule().fromSMILES('C=CC=C[CH2]C')
molecule0.updateAtomTypes()
molecule0.updateConnectivityValues()
import cPickle
molecule = cPickle.loads(cPickle.dumps(molecule0))
self.assertEqual(len(molecule0.atoms), len(molecule.atoms))
self.assertEqual(molecule0.getFormula(), molecule.getFormula())
self.assertTrue(molecule0.isIsomorphic(molecule))
self.assertTrue(molecule.isIsomorphic(molecule0))
