Merge pull request #6263 from RosettaCommons/roccomoretti/interactive_compound_data_store
[Foldit] Add a Compound Library Objective
Add a compound library objective. This should give players a bonus if the compounds are in the library.
This required a bit of reworking of some things, primarily because we don't have easy access to the complete compound library.
Instead, I added the CompoundDataStore, which is populated by the Compound Library panel from the server results for the compound library query. These then get stored locally, such that you don't actually have to open the compound library dialog (again) to pull the compounds from the server. For some semblance of safety (e.g. so people can't just manually edit the stored smiles), I had to move the rc4 encryption to interactive/util and added a string/stream encryption function, so I can encrypt the results. (Not with the game key, though.)
The other issue I ran into was that the compound library compounds don't necessarily have fully specified stereoisomers. This makes smiles/smiles comparisons (even canonicalized ones) difficult. The fix was to add a stereoisomer enumeration facility, which is cribbed from the Python-level RDKit code. This multiplies the number of results from the library search, though it should allow players to select particular stereoisomers, rather than it just defaulting to the random configuration which it's currently doing. (I've also adjusted the compound labeling to use a/b/c/d to separate out stereoisomers.) The CompoundDataStore gets an additional duty to cache the non-trivial amount of computation needed to compute this enumeration, though I'm not currently saving that to disk.
RELEASE NOTES: Add a Compound Library objective
RELEASE NOTES: Better handling of stereoisomers in the compound library.