本文整理匯總了Python中rmgpy.molecule.graph.Graph.getPolycyclicRings方法的典型用法代碼示例。如果您正苦於以下問題：Python Graph.getPolycyclicRings方法的具體用法？Python Graph.getPolycyclicRings怎麽用？Python Graph.getPolycyclicRings使用的例子？那麽, 這裏精選的方法代碼示例或許可以為您提供幫助。您也可以進一步了解該方法所在類rmgpy.molecule.graph.Graph的用法示例。
在下文中一共展示了Graph.getPolycyclicRings方法的2個代碼示例，這些例子默認根據受歡迎程度排序。您可以為喜歡或者感覺有用的代碼點讚，您的評價將有助於係統推薦出更棒的Python代碼示例。
示例1: test_getLargestRing
# 需要導入模塊: from rmgpy.molecule.graph import Graph [as 別名]
# 或者: from rmgpy.molecule.graph.Graph import getPolycyclicRings [as 別名]
def test_getLargestRing(self):
"""
Test that the Graph.getPolycyclicRings() method returns only polycyclic rings.
"""
vertices = [Vertex() for i in range(27)]
bonds = [
(0,1),
(1,2),
(2,3),
(3,4),
(4,5),
(5,6),
(6,7),
(9,10),
(10,11),
(11,12),
(12,13),
(13,14),
(14,15),
(12,16),
(10,17),
(17,18),
(18,19),
(9,20),
(20,21),
(6,22),
(22,23),
(22,8),
(8,4),
(23,3),
(23,24),
(24,25),
(25,1)
]
edges = []
for bond in bonds:
edges.append(Edge(vertices[bond[0]], vertices[bond[1]]))
graph = Graph()
for vertex in vertices: graph.addVertex(vertex)
for edge in edges: graph.addEdge(edge)
graph.updateConnectivityValues()
rings = graph.getPolycyclicRings()
self.assertEqual(len(rings), 1)
#ensure the last ring doesn't include vertex 8, since it isn't in the
#longest ring. Try two different items since one might contain the vertex 8
long_ring = graph.getLargestRing(rings[0][0])
long_ring2 = graph.getLargestRing(rings[0][1])
if len(long_ring) > len(long_ring2):
longest_ring = long_ring
else:
longest_ring = long_ring2
self.assertEqual(len(longest_ring), len(rings[0]) - 1)示例2: test_getPolycyclicRings
# 需要導入模塊: from rmgpy.molecule.graph import Graph [as 別名]
# 或者: from rmgpy.molecule.graph.Graph import getPolycyclicRings [as 別名]
def test_getPolycyclicRings(self):
"""
Test that the Graph.getPolycyclicRings() method returns only polycyclic rings.
"""
vertices = [Vertex() for i in range(27)]
bonds = [
(0,1),
(1,2),
(2,3),
(3,4),
(4,5),
(5,6),
(6,7),
(7,8),
(8,9),
(9,10),
(10,11),
(11,12),
(12,13),
(13,14),
(14,15),
(14,12),
(12,16),
(16,10),
(10,17),
(17,18),
(18,19),
(9,20),
(20,21),
(21,7),
(6,22),
(22,23),
(22,4),
(23,3),
(23,24),
(24,25),
(25,1)
]
edges = []
for bond in bonds:
edges.append(Edge(vertices[bond[0]], vertices[bond[1]]))
graph = Graph()
for vertex in vertices: graph.addVertex(vertex)
for edge in edges: graph.addEdge(edge)
graph.updateConnectivityValues()
SSSR = graph.getSmallestSetOfSmallestRings()
self.assertEqual(len(SSSR),6)
polycyclicVertices = set(graph.getAllPolycyclicVertices())
expectedPolycyclicVertices = set([vertices[index] for index in [3,23,4,22,12]])
self.assertEqual(polycyclicVertices, expectedPolycyclicVertices)
continuousRings = graph.getPolycyclicRings()
expectedContinuousRings = [[vertices[index] for index in [1,2,3,4,5,6,22,23,24,25]],
#[vertices[index] for index in [7,8,9,21,20]], # This is a nonpolycyclic ring
[vertices[index] for index in [10,11,12,13,14,16]],
]
# Convert to sets for comparison purposes
continuousRings = [set(ring) for ring in continuousRings]
expectedContinuousRings = [set(ring) for ring in expectedContinuousRings]
for ring in expectedContinuousRings:
self.assertTrue(ring in continuousRings)