Issues
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Parallelize hashing?
#43 opened - 1
Random picking feels too slow?
#37 opened - 1
Align molecules to template in 2D
#36 opened - 1
Draw molecules in a chemical space
#35 opened - 0
Make codebase compatible with python=3.9
#31 opened - 0
Unify clustering interface
#30 opened - 0
Implement scaffold clustering
#28 opened - 0
Add Sphere Exclusion Clustering
#26 opened - 0
Indexing should return a ChemicalSpace
#22 opened - 0
Add diversity picking acquisition
#19 opened - 0
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Move to remote pre-commit hooks
#8 opened - 0
Implement diversity metrics
#6 opened - 0
Allow passing custom featurizer
#5 opened - 0
Add tests for ChemicalSpace object
#2 opened - 0