def test_isomorphism(self):
"""
Check the graph isomorphism functions.
"""
vertices1 = [Vertex() for i in range(6)]
edges1 = [
Edge(vertices1[0], vertices1[1]),
Edge(vertices1[1], vertices1[2]),
Edge(vertices1[2], vertices1[3]),
Edge(vertices1[3], vertices1[4]),
Edge(vertices1[4], vertices1[5]),
]
vertices2 = [Vertex() for i in range(6)]
edges2 = [
Edge(vertices2[0], vertices2[1]),
Edge(vertices2[1], vertices2[2]),
Edge(vertices2[2], vertices2[3]),
Edge(vertices2[3], vertices2[4]),
Edge(vertices2[4], vertices2[5]),
]
graph1 = Graph()
for vertex in vertices1: graph1.addVertex(vertex)
for edge in edges1: graph1.addEdge(edge)
graph2 = Graph()
for vertex in vertices2: graph2.addVertex(vertex)
for edge in edges2: graph2.addEdge(edge)
self.assertTrue(graph1.isIsomorphic(graph2))
self.assertTrue(graph1.isSubgraphIsomorphic(graph2))
self.assertTrue(graph2.isIsomorphic(graph1))
self.assertTrue(graph2.isSubgraphIsomorphic(graph1))
def test_isomorphism_disconnected(self):
"""
Check the graph isomorphism for broken graphs.
This tries to match graphs with a missing bond,
eg. [ 0-1-2-3-4 5 ] should match [ 0-1-2-3-4 5 ]
"""
vertices1 = [Vertex() for i in range(6)]
edges1 = [
Edge(vertices1[0], vertices1[1]),
Edge(vertices1[1], vertices1[2]),
Edge(vertices1[2], vertices1[3]),
Edge(vertices1[3], vertices1[4]),
#Edge(vertices1[4], vertices1[5]),
]
vertices2 = [Vertex() for i in range(6)]
edges2 = [
Edge(vertices2[0], vertices2[1]),
Edge(vertices2[1], vertices2[2]),
Edge(vertices2[2], vertices2[3]),
Edge(vertices2[3], vertices2[4]),
#Edge(vertices2[4], vertices2[5]),
]
graph1 = Graph()
for vertex in vertices1:
graph1.addVertex(vertex)
for edge in edges1:
graph1.addEdge(edge)
graph2 = Graph()
for vertex in vertices2:
graph2.addVertex(vertex)
for edge in edges2:
graph2.addEdge(edge)
self.assertTrue(graph1.isIsomorphic(graph2))
self.assertTrue(graph1.isSubgraphIsomorphic(graph2))
self.assertTrue(graph2.isIsomorphic(graph1))
self.assertTrue(graph2.isSubgraphIsomorphic(graph1))
self.assertTrue(len(graph1.findSubgraphIsomorphisms(graph2)) > 0)
def test_isomorphism(self):
"""
Check the graph isomorphism functions.
"""
vertices1 = [Vertex() for i in range(6)]
edges1 = [
Edge(vertices1[0], vertices1[1]),
Edge(vertices1[1], vertices1[2]),
Edge(vertices1[2], vertices1[3]),
Edge(vertices1[3], vertices1[4]),
Edge(vertices1[4], vertices1[5]),
]
vertices2 = [Vertex() for i in range(6)]
edges2 = [
Edge(vertices2[0], vertices2[1]),
Edge(vertices2[1], vertices2[2]),
Edge(vertices2[2], vertices2[3]),
Edge(vertices2[3], vertices2[4]),
Edge(vertices2[4], vertices2[5]),
]
graph1 = Graph()
for vertex in vertices1:
graph1.addVertex(vertex)
for edge in edges1:
graph1.addEdge(edge)
graph2 = Graph()
for vertex in vertices2:
graph2.addVertex(vertex)
for edge in edges2:
graph2.addEdge(edge)
self.assertTrue(graph1.isIsomorphic(graph2))
self.assertTrue(graph1.isSubgraphIsomorphic(graph2))
self.assertTrue(graph2.isIsomorphic(graph1))
self.assertTrue(graph2.isSubgraphIsomorphic(graph1))
def test_isomorphism_disconnected(self):
"""
Check the graph isomorphism for broken graphs.
This tries to match graphs with a missing bond,
eg. [ 0-1-2-3-4 5 ] should match [ 0-1-2-3-4 5 ]
"""
vertices1 = [Vertex() for i in range(6)]
edges1 = [
Edge(vertices1[0], vertices1[1]),
Edge(vertices1[1], vertices1[2]),
Edge(vertices1[2], vertices1[3]),
Edge(vertices1[3], vertices1[4]),
#Edge(vertices1[4], vertices1[5]),
]
vertices2 = [Vertex() for i in range(6)]
edges2 = [
Edge(vertices2[0], vertices2[1]),
Edge(vertices2[1], vertices2[2]),
Edge(vertices2[2], vertices2[3]),
Edge(vertices2[3], vertices2[4]),
#Edge(vertices2[4], vertices2[5]),
]
graph1 = Graph()
for vertex in vertices1: graph1.addVertex(vertex)
for edge in edges1: graph1.addEdge(edge)
graph2 = Graph()
for vertex in vertices2: graph2.addVertex(vertex)
for edge in edges2: graph2.addEdge(edge)
self.assertTrue(graph1.isIsomorphic(graph2))
self.assertTrue(graph1.isSubgraphIsomorphic(graph2))
self.assertTrue(graph2.isIsomorphic(graph1))
self.assertTrue(graph2.isSubgraphIsomorphic(graph1))
self.assertTrue(len(graph1.findSubgraphIsomorphisms(graph2)) > 0)
def isSubgraphIsomorphic(self, other, initialMap=None):
"""
Fragment's subgraph isomorphism check is done by first creating
a representative molecule of fragment, and then following same procedure
of subgraph isomorphism check of `Molecule` object aganist `Group` object
"""
if not isinstance(other, gr.Group):
raise TypeError(
'Got a {0} object for parameter "other", when a Molecule object is required.'
.format(other.__class__))
group = other
mapping = self.assign_representative_molecule()
# Check multiplicity
if group.multiplicity:
if self.mol_repr.multiplicity not in group.multiplicity:
return False
# Compare radical counts
if self.mol_repr.getRadicalCount() < group.radicalCount:
return False
# Compare element counts
element_count = self.mol_repr.get_element_count()
for element, count in group.elementCount.iteritems():
if element not in element_count:
return False
elif element_count[element] < count:
return False
# Do the isomorphism comparison
new_initial_map = None
if initialMap:
new_initial_map = {}
for fragment_vertex in initialMap:
repr_mol_vertex = mapping[fragment_vertex]
new_initial_map[repr_mol_vertex] = initialMap[fragment_vertex]
result = Graph.isSubgraphIsomorphic(self.mol_repr, other,
new_initial_map)
return result
def test_subgraphIsomorphism(self):
"""
Check the subgraph isomorphism functions.
"""
vertices1 = [Vertex() for i in range(6)]
edges1 = [
Edge(vertices1[0], vertices1[1]),
Edge(vertices1[1], vertices1[2]),
Edge(vertices1[2], vertices1[3]),
Edge(vertices1[3], vertices1[4]),
Edge(vertices1[4], vertices1[5]),
]
vertices2 = [Vertex() for i in range(2)]
edges2 = [
Edge(vertices2[0], vertices2[1]),
]
graph1 = Graph()
for vertex in vertices1:
graph1.addVertex(vertex)
for edge in edges1:
graph1.addEdge(edge)
graph2 = Graph()
for vertex in vertices2:
graph2.addVertex(vertex)
for edge in edges2:
graph2.addEdge(edge)
self.assertFalse(graph1.isIsomorphic(graph2))
self.assertFalse(graph2.isIsomorphic(graph1))
self.assertTrue(graph1.isSubgraphIsomorphic(graph2))
mapList = graph1.findSubgraphIsomorphisms(graph2)
self.assertTrue(len(mapList) == 10)
for mapping in mapList:
self.assertTrue(graph1.isMappingValid(graph2, mapping))
self.assertTrue(graph1.isMappingValid(graph2, mapping))
def test_subgraphIsomorphism(self):
"""
Check the subgraph isomorphism functions.
"""
vertices1 = [Vertex() for i in range(6)]
edges1 = [
Edge(vertices1[0], vertices1[1]),
Edge(vertices1[1], vertices1[2]),
Edge(vertices1[2], vertices1[3]),
Edge(vertices1[3], vertices1[4]),
Edge(vertices1[4], vertices1[5]),
]
vertices2 = [Vertex() for i in range(2)]
edges2 = [Edge(vertices2[0], vertices2[1])]
graph1 = Graph()
for vertex in vertices1:
graph1.addVertex(vertex)
for edge in edges1:
graph1.addEdge(edge)
graph2 = Graph()
for vertex in vertices2:
graph2.addVertex(vertex)
for edge in edges2:
graph2.addEdge(edge)
self.assertFalse(graph1.isIsomorphic(graph2))
self.assertFalse(graph2.isIsomorphic(graph1))
self.assertTrue(graph1.isSubgraphIsomorphic(graph2))
mapList = graph1.findSubgraphIsomorphisms(graph2)
self.assertTrue(len(mapList) == 10)
for mapping in mapList:
self.assertTrue(graph1.isMappingValid(graph2, mapping))
self.assertTrue(graph1.isMappingValid(graph2, mapping))