def testPyFilter(self):
class MyFilterMatcher(FilterCatalog.FilterMatcher):
def IsValid(self):
return True
def HasMatch(self, mol):
return True
def GetMatches(self, mol, vect):
v = FilterCatalog.MatchTypeVect()
v.append(FilterCatalog.IntPair(1, 1))
match = FilterCatalog.FilterMatch(self, v)
vect.append(match)
return True
func = MyFilterMatcher("FilterMatcher")
self.assertEquals(func.GetName(), "FilterMatcher")
mol = Chem.MolFromSmiles("c1ccccc1")
self.assertEquals(func.HasMatch(mol), True)
or_match = FilterMatchOps.Or(func, func)
self.assertEquals([[tuple(x) for x in filtermatch.atomPairs]
for filtermatch in or_match.GetMatches(mol)],
[[(1, 1)], [(1, 1)]])
not_match = FilterMatchOps.Not(func)
print(not_match)
self.assertEquals(not_match.HasMatch(mol), False)
# test memory
del func
self.assertEquals(not_match.HasMatch(mol), False)
self.assertEquals([[tuple(x) for x in filtermatch.atomPairs]
for filtermatch in not_match.GetMatches(mol)], [])
entry = FilterCatalog.FilterCatalogEntry(
"Bar", MyFilterMatcher("FilterMatcher"))
fc = FilterCatalog.FilterCatalog()
fc.AddEntry(entry)
catalogEntry = fc.GetFirstMatch(mol)
print(catalogEntry.GetDescription())
def test1FilterMatchOps(self):
mol = Chem.MolFromSmiles("c1ccccc1")
pat = Chem.MolFromSmarts("c:c:c:c:c")
matcher = FilterCatalog.SmartsMatcher("Five aromatic carbons", pat)
self.assertTrue(matcher.GetMinCount() == 1)
self.assertTrue(matcher.HasMatch(mol))
matches = matcher.GetMatches(mol)
matcher2 = FilterCatalog.ExclusionList()
matcher2.SetExclusionPatterns([matcher])
self.assertTrue(not matcher2.HasMatch(mol))
and_match = FilterMatchOps.And(matcher, matcher2)
self.assertTrue(not and_match.HasMatch(mol))
not_match = FilterMatchOps.Not(and_match)
self.assertTrue(not_match.HasMatch(mol))
or_match = FilterMatchOps.Or(matcher, matcher2)
self.assertTrue(or_match.HasMatch(mol))
print(and_match)
print(or_match)
print(not_match)