Closed pgrinaway closed 6 years ago
Oh, it looks like you need to do something like
edge = g.edges()[atom_index_1,atom_index_2]
rather than
edge = g.edges[atom_index_1,atom_index_2]
Oh, no, that's wrong...
Looks like in a toy I can subscript the edges. Weird...
I suspect either you have an older version of networkx installed or I used the old API accidentally in one or two places that weren't covered by tests.
>>> import networkx as nx
>>> nx.__version__
'2.0'
>>> g = nx.Graph()
>>> g.add_edge(1,2)
>>> g.edges[1,2]
{}
Go ahead and close this if it's resolved by updating your networkx
to >= 2.0.
Sorry, lilac was being crazy slow. I'm trying this now. I think you're probably right about the version.
I think this is resolved with networkx update.
I was running a pair of CDK2 inhibitors (from the
yaml
example in the repo), and I got the traceback below. I think this is from the cycle forming/breaking detection code. Perhaps you have some insight as to why this might be @jchodera ?