def final_state_ligand_degeneracy(self):
# Now iterate over graph isomorphisms
from networkx.algorithms.isomorphism import GraphMatcher
graph_matcher = GraphMatcher(self.final_state_mol_nx,
self.final_state_mol_nx)
degeneracy = sum([1 for isomorphism in graph_matcher.match()])
return degeneracy
def small_molecule_degeneracy(graph):
# Now iterate over graph isomorphisms
def equ_node(n1, n2):
if (
int(n1["atomic_num"]) == int(n2["atomic_num"])
and n1["hybridization"] == n2["hybridization"]
):
return True
else:
return False
def equ_edge(n1, n2):
if int(n1["bond_type"]) == int(n2["bond_type"]):
return True
else:
return False
from networkx.algorithms.isomorphism import GraphMatcher
graph_matcher = GraphMatcher(graph, graph, node_match=equ_node, edge_match=equ_edge)
degeneracy = sum([1 for isomorphism in graph_matcher.match()])
return calc_rot_entropy(degeneracy), degeneracy
