def manipulate(self, leu, asn, matchings):
( leu_ca, leu_cb, leu_cg ) = self.build_leu( leu = leu )
( asn_ca, asn_cb, asn_cg ) = self.build_asn( asn = asn )
callback = collector()
import operator
graph_structure_comparison.mcgregor_common_subgraphs_unique(
graph1 = leu,
graph2 = asn,
vertex_equality = operator.eq,
edge_equality = lambda l, r: abs( l - r ) <= 0.1,
callback = callback,
)
self.assertEqual( len( callback.collected ), matchings )
largest = max( callback.collected, key = len )
self.assertEqual( len( largest ), 3 )
self.assertEqual(
sorted( [ ( leu.vertex_label( p[0] ), asn.vertex_label( p[1] ) ) for p in largest ] ),
[ ( "C", "C" ), ( "C", "C" ), ( "CA", "CA" ) ],
)
self.assertEqual(
set( largest ),
set( [ ( leu_ca, asn_ca ), ( leu_cb, asn_cb ), ( leu_cg, asn_cg ) ] ),
)
def __init__(
self,
molecule1,
molecule2,
is_valid,
maxsteps = 500,
vertex_equality = None,
edge_equality = None,
):
if vertex_equality is None:
import operator
vertex_equality = operator.eq
if edge_equality is None:
import operator
edge_equality = operator.eq
self.molecule1 = molecule1.atom_for
self.molecule2 = molecule2.atom_for
self.is_valid = is_valid
self.best = []
self.steps = 0
self.maxsteps = maxsteps
from graph import graph_structure_comparison as gsc
gsc.mcgregor_common_subgraphs_unique(
graph1 = molecule1.graph,
graph2 = molecule2.graph,
vertex_equality = vertex_equality,
edge_equality = edge_equality,
callback = self,
)
def __init__(
self,
molecule1,
molecule2,
is_valid,
maxsteps=500,
vertex_equality=None,
edge_equality=None,
):
if vertex_equality is None:
import operator
vertex_equality = operator.eq
if edge_equality is None:
import operator
edge_equality = operator.eq
self.molecule1 = molecule1.atom_for
self.molecule2 = molecule2.atom_for
self.is_valid = is_valid
self.best = []
self.steps = 0
self.maxsteps = maxsteps
from graph import graph_structure_comparison as gsc
gsc.mcgregor_common_subgraphs_unique(
graph1=molecule1.graph,
graph2=molecule2.graph,
vertex_equality=vertex_equality,
edge_equality=edge_equality,
callback=self,
)
def manipulate(self, leu, asn, matchings):
(leu_ca, leu_cb, leu_cg) = self.build_leu(leu=leu)
(asn_ca, asn_cb, asn_cg) = self.build_asn(asn=asn)
callback = collector()
import operator
graph_structure_comparison.mcgregor_common_subgraphs_unique(
graph1=leu,
graph2=asn,
vertex_equality=operator.eq,
edge_equality=lambda l, r: abs(l - r) <= 0.1,
callback=callback,
)
self.assertEqual(len(callback.collected), matchings)
largest = max(callback.collected, key=len)
self.assertEqual(len(largest), 3)
self.assertEqual(
sorted([(leu.vertex_label(p[0]), asn.vertex_label(p[1]))
for p in largest]),
[("C", "C"), ("C", "C"), ("CA", "CA")],
)
self.assertEqual(
set(largest),
set([(leu_ca, asn_ca), (leu_cb, asn_cb), (leu_cg, asn_cg)]),
)
