def testCartesianProduct(self):
log("testCartesianProduct")
rxn = rdChemReactions.ChemicalReaction()
rgroups = [[Chem.MolFromSmiles("C")] * 10,
[Chem.MolFromSmiles("N")] * 5,
[Chem.MolFromSmiles("O")] * 6]
cartProd = rdChemReactions.CartesianProductStrategy()
cartProd.Initialize(rxn, rgroups)
self.assertEquals(cartProd.GetNumPermutations(), 10 * 5 * 6)
groups = []
count = 0
print(cartProd.__bool__())
while cartProd:
groups.append(tuple(cartProd.next()))
# count += 1
# assert count <= cartProd.GetNumPermutations()
self.assertEquals(len(groups), 10 * 5 * 6)
# see if we are equal to the Python implementation
g = list(
itertools.product(list(range(10)), list(range(5)), list(range(6))))
self.assertEquals(set(g), set(groups))
copy.copy(cartProd)
def testTimings(self):
log("testTimings")
rxn = rdChemReactions.ChemicalReaction()
rgroups = [[Chem.MolFromSmiles("C")] * 17000,
[Chem.MolFromSmiles("N")] * 50000,
[Chem.MolFromSmiles("O")] * 4000]
cartProd = rdChemReactions.CartesianProductStrategy()
randProd = rdChemReactions.RandomSampleStrategy()
randAllBBs = rdChemReactions.RandomSampleAllBBsStrategy()
for r in [cartProd, randProd, randAllBBs]:
r.Initialize(rxn, rgroups)
num = 10000000
t1 = time.time()
r.Skip(num)
t2 = time.time()
print("%s Skipped %s in %s seconds" % (r, num, t2 - t1))