Files
rdkit/Code/GraphMol/MolHash
Eloy Félix cb251343b9 Tautomer insensitive hash v2, E/Z and stereocenter-preservation (#9128)
* 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
2026-04-24 14:19:47 +02:00
..
2024-03-17 10:58:47 +01:00
2024-03-17 10:58:47 +01:00