def testReactStoreIndices(self):
"""
Test that reaction generation keeps track of the original species indices.
"""
indices = {'[OH]': 1, 'CC': 2, '[CH3]': 3}
# make it bidirectional so that we can look-up indices as well:
revd = dict([reversed(i) for i in indices.items()])
indices.update(revd)
spcA = Species(index=indices['[OH]']).fromSMILES('[OH]')
spcs = [
Species(index=indices['CC']).fromSMILES('CC'),
Species(index=indices['[CH3]']).fromSMILES('[CH3]')
]
spcTuples = [(spcA, spc) for spc in spcs]
reactionList = list(react(*spcTuples))
self.assertIsNotNone(reactionList)
self.assertEquals(len(reactionList), 3)
for rxn in reactionList:
for i, reactant in enumerate(rxn.reactants):
rxn.reactants[i] = Molecule().fromSMILES(indices[reactant])
self.assertTrue(rxn.isBalanced())
def testReact(self):
"""
Test that reaction generation from the available families works.
"""
spcA = Species().fromSMILES('[OH]')
spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')]
reactionList = list(react(spcA, spcs))
self.assertIsNotNone(reactionList)
self.assertTrue(all([isinstance(rxn, TemplateReaction) for rxn in reactionList]))
def testReact(self):
"""
Test that reaction generation from the available families works.
"""
spcA = Species().fromSMILES('[OH]')
spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')]
reactionList = list(react(spcA, spcs))
self.assertIsNotNone(reactionList)
self.assertTrue(all([isinstance(rxn, TemplateReaction) for rxn in reactionList]))
def generate():
"""
Test that reaction generation from the available families works.
"""
load()
spcA = Species().fromSMILES('[OH]')
spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')]
reactionList = list(react(spcA, spcs))
if not reactionList: return False
for rxn in reactionList:
if not isinstance(rxn, TemplateReaction): return False
return True
def generate():
"""
Test that reaction generation from the available families works.
"""
load()
spcA = Species().fromSMILES('[OH]')
spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')]
reactionList = list(react(spcA, spcs))
if not reactionList: return False
for rxn in reactionList:
if not isinstance(rxn, TemplateReaction): return False
return True
def generate():
"""
Test that reaction generation from the available families works.
"""
load()
spcA = Species().fromSMILES('[OH]')
spcs = [Species().fromSMILES('CC'), Species().fromSMILES('[CH3]')]
spcTuples = [(spcA, spc) for spc in spcs]
procnum = 2
reactionList = list(
itertools.chain.from_iterable(react(spcTuples, procnum)))
if not reactionList: return False
for rxn in reactionList:
if not isinstance(rxn, TemplateReaction): return False
return True
def testReactStoreIndices(self):
"""
Test that reaction generation keeps track of the original species indices.
"""
indices = {'[OH]':1, 'CC':2, '[CH3]':3}
# make it bidirectional so that we can look-up indices as well:
revd=dict([reversed(i) for i in indices.items()])
indices.update(revd)
spcA = Species(index=indices['[OH]']).fromSMILES('[OH]')
spcs = [Species(index=indices['CC']).fromSMILES('CC'),
Species(index=indices['[CH3]']).fromSMILES('[CH3]')]
reactionList = list(react(spcA, spcs))
self.assertIsNotNone(reactionList)
self.assertEquals(len(reactionList), 3)
for rxn in reactionList:
for i, reactant in enumerate(rxn.reactants):
rxn.reactants[i] = Molecule().fromSMILES(indices[reactant])
self.assertTrue(rxn.isBalanced())
