When initially developing the ClusterGraphs I had an issue with SMIRKS patterns in rings.
For example, for the molecule C1CC1 the smirks would connect atoms 1 and 3 which lead to infinite recursion when trying to write the SMIRKS pattern.
I've fixed this issue, but I should add more complex molecules to the graph tests to make sure we don't undo this in the future.
When initially developing the
ClusterGraph
s I had an issue with SMIRKS patterns in rings. For example, for the moleculeC1CC1
the smirks would connect atoms 1 and 3 which lead to infinite recursion when trying to write the SMIRKS pattern. I've fixed this issue, but I should add more complex molecules to the graph tests to make sure we don't undo this in the future.