* chore: minor bugfix in rascalMCES bond checking
* chore: avoid redundant calculations for const_size
* refactor: smallmols
* chore: update logger warn -> warning
* refactor core.structure.smallmols_utils from data annotation rdkit_utils
* feat: smiles2inchikey upgrade + testing
* feat: ligand uncharger + chore: smallmols_utils cleanup
* chore: remove duplicated code
* feat: add mmp based test-train similarity + feat: return most similar smiles (ecfp and mmp)
* chore: fix eval stratify test + cleanup
* chore: upgrade rdkit version to 2024.03.6 (#89)
* feat: patch up entry_release_date + update README