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* Tautomer insensitive hash v2, E/Z and stereocenter-preservation * Preserve E/Z stereochemistry and stereocenters in TautomerHashv2 Simplify extension logic to better protect stereocenters connected via single bonds to aromatic systems. Preserve E/Z stereo on exocyclic double bonds to distinguish geometric isomers (e.g., E/Z hydrazones). * add helper function to remove duplicated code * Fix ring info and bond aromaticity handling in MolHash - Add fastFindRings check in TautomerHashv2 before ring queries - Set isAromatic consistent with bond type (true for AROMATIC bonds) - Fix inverted condition in RegioisomerHash * more consistent hashes regardless of stereo annotation