def test0FilterCatalogEntry(self):
matcher = FilterCatalog.SmartsMatcher("Aromatic carbon chain")
self.assertTrue(not matcher.IsValid())
pat = Chem.MolFromSmarts("c:c:c:c:c")
matcher.SetPattern(pat)
matcher.SetMinCount(1)
entry = FilterCatalog.FilterCatalogEntry("Bar", matcher)
if FilterCatalog.FilterCatalogCanSerialize():
pickle = entry.Serialize()
else:
pickle = None
self.assertTrue(entry.GetDescription() == "Bar")
self.assertTrue(matcher.GetMinCount() == 1)
self.assertTrue(matcher.GetMaxCount() == 2**32 - 1)
self.assertTrue(matcher.IsValid())
entry.SetDescription("Foo")
self.assertTrue(entry.GetDescription() == "Foo")
mol = Chem.MolFromSmiles("c1ccccc1")
self.assertTrue(matcher.HasMatch(mol))
matcher = FilterCatalog.SmartsMatcher(pat)
self.assertEqual(str(matcher), "Unnamed SmartsMatcher")
self.assertTrue(matcher.GetMinCount() == 1)
self.assertTrue(matcher.HasMatch(mol))
matches = matcher.GetMatches(mol)
matcher = FilterCatalog.ExclusionList()
matcher.SetExclusionPatterns([matcher])
self.assertTrue(not matcher.HasMatch(mol))
def test3ExclusionFilter(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)
exclusionFilter = FilterCatalog.ExclusionList()
exclusionFilter.AddPattern(matcher)
self.assertFalse(exclusionFilter.HasMatch(mol))
matches2 = exclusionFilter.GetMatches(mol)
self.assertTrue(matches)
self.assertFalse(matches2)
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)
