Closed bannanc closed 5 years ago
This PR includes all of the changes in #45 so it should be checked after. I accept that I will have to deal with any conflicts, but I didn't want everything in one giant PR.
I am worried about the number of open PRs that build on each other. I am going to merge them without review. Any suggested changes from reviews will be added in the next round of PRs.
In this pull request I address issue #38. That is the
SMIRKSifier
now automatically chooses the number of layers (how far away from indexed atoms should be included in the ClusterGraphs).In this process I updated the tests to
smirksifier
a bit. This included changingChemicalEnvironments
to make sure they always start with the first atom when generating SMIRKS patterns.