Merge pull request #6569 from RosettaCommons/roccomoretti/fix_compound_library_error
[Foldit] Fix issue with Compound Library Objective
It looks like the current stereochemical enumeration we're using with the compound library doesn't work for all molecules. This means that the annotated stored library compound smiles doesn't match what the (post-3D embedding) compound smiles is like.
In particular, a shared-with-scientist molecule from Puzzle 2602 was showing the issue. This particular issue has been fixed in upstream RDKit python code, we can just crib the changes.
Additionally, I've cleaned up a bunch of the code related to CompoundDataStore, which hopefully should make sure that the related functionality (particularly the Compound Library Objective) are more consistent.
RELEASE NOTES: Fix issue where certain compound library compounds weren't getting the bonus.