def hierarchy(matcher):
node = FilterCatalog.FilterHierarchyMatcher(matcher)
self.assertEquals(matcher.GetName(), node.GetName())
return node
def testFilterHierarchyMatcher(self):
# test
root = FilterCatalog.FilterHierarchyMatcher()
sm = h = FilterCatalog.SmartsMatcher(
"Halogen", "[$([F,Cl,Br,I]-!@[#6]);!$([F,Cl,Br,I]"
"-!@C-!@[F,Cl,Br,I]);!$([F,Cl,Br,I]-[C,S]"
"(=[O,S,N]))]", 1)
root.SetPattern(sm)
def hierarchy(matcher):
node = FilterCatalog.FilterHierarchyMatcher(matcher)
self.assertEquals(matcher.GetName(), node.GetName())
return node
sm = FilterCatalog.SmartsMatcher("Halogen.Aromatic",
"[F,Cl,Br,I;$(*-!@c)]")
root.AddChild(hierarchy(sm))
sm = FilterCatalog.SmartsMatcher(
"Halogen.NotFluorine", "[$([Cl,Br,I]-!@[#6]);!$([Cl,Br,I]"
"-!@C-!@[F,Cl,Br,I]);!$([Cl,Br,I]-[C,S]"
"(=[O,S,N]))]")
node = hierarchy(sm)
halogen_notf_children = [
hierarchy(x) for x in [
FilterCatalog.SmartsMatcher(
"Halogen.NotFluorine.Aliphatic",
"[$([Cl,Br,I]-!@C);!$([Cl,Br,I]"
"-!@C-!@[F,Cl,Br,I]);!$([Cl,Br,I]-[C,S](=[O,S,N]))]"),
FilterCatalog.SmartsMatcher("Halogen.NotFluorine.Aromatic",
"[$([Cl,Br,I]-!@c)]")
]
]
for child in halogen_notf_children:
node.AddChild(child)
root.AddChild(node)
sm = FilterCatalog.SmartsMatcher(
"Halogen.Bromine", "[Br;$([Br]-!@[#6]);!$([Br]-!@C-!@[F,Cl,Br,I])"
";!$([Br]-[C,S](=[O,S,N]))]", 1)
node = hierarchy(sm)
halogen_bromine_children = [
hierarchy(x) for x in [
FilterCatalog.SmartsMatcher(
"Halogen.Bromine.Aliphatic",
"[Br;$(Br-!@C);!$(Br-!@C-!@[F,Cl,Br,I]);"
"!$(Br-[C,S](=[O,S,N]))]"),
FilterCatalog.SmartsMatcher("Halogen.Bromine.Aromatic",
"[Br;$(Br-!@c)]"),
FilterCatalog.SmartsMatcher("Halogen.Bromine.BromoKetone",
"[Br;$(Br-[CH2]-C(=O)-[#6])]")
]
]
for child in halogen_bromine_children:
node.AddChild(child)
root.AddChild(node)
m = Chem.MolFromSmiles("CCl")
assert h.HasMatch(m)
res = root.GetMatches(m)
self.assertEquals(len(res), 1)
self.assertEquals([match.filterMatch.GetName() for match in res],
['Halogen.NotFluorine.Aliphatic'])
m = Chem.MolFromSmiles("c1ccccc1Cl")
assert h.HasMatch(m)
res = root.GetMatches(m)
self.assertEquals(len(res), 2)
m = Chem.MolFromSmiles("c1ccccc1Br")
assert h.HasMatch(m)
res = root.GetMatches(m)
self.assertEquals(len(res), 3)
self.assertEquals([match.filterMatch.GetName() for match in res], [
'Halogen.Aromatic', 'Halogen.NotFluorine.Aromatic',
'Halogen.Bromine.Aromatic'
])
m = Chem.MolFromSmiles("c1ccccc1F")
assert h.HasMatch(m)
res = root.GetMatches(m)
self.assertEquals(len(res), 1)
self.assertEquals([match.filterMatch.GetName() for match in res],
['Halogen.Aromatic'])
m = Chem.MolFromSmiles("CBr")
assert h.HasMatch(m)
res = root.GetMatches(m)
self.assertEquals(
[match.filterMatch.GetName() for match in res],
['Halogen.NotFluorine.Aliphatic', 'Halogen.Bromine.Aliphatic'])
