Improve ring-break merge detection and expose RDKit MCS kwargs - #542
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This PR fixes a small issue with the ring-break merge detection code where changes in unrelated rings triggered a ring-break warning, i.e. removing one ring and growing another.
The PR also exposes a new
mcs_kwargsoption, allowing the user to tune the options used for the underlying RDKit MCS search. This is useful for certain perturbations, where the defaultFESetup-inspired options are not ideal. I've also added a function to expose the default options such that a user can use these as a base, or compare with them. Previously this was hidden internally, so a user wouldn't actually know what was set.develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]