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rdkit/Code/GraphMol/MolHash
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Greg Landrum 68672864c6 improve handling of esters, amides, etc. in the v2 tautomer hash (#8173) 
* improve handling of esters, amides, etc. in the v2 tautomer hash

Fixes #8090

* cleanup

* extend that logic to aromatic systems

* documentation in response to review
2025-01-24 16:11:38 +01:00
..
Wrap
add HetAtomProtomerv2 (#7253)
2024-03-17 10:58:47 +01:00
catch_tests.cpp
improve handling of esters, amides, etc. in the v2 tautomer hash (#8173)
2025-01-24 16:11:38 +01:00
CMakeLists.txt
improve handling of esters, amides, etc. in the v2 tautomer hash (#8173)
2025-01-24 16:11:38 +01:00
hashfunctions.cpp
improve handling of esters, amides, etc. in the v2 tautomer hash (#8173)
2025-01-24 16:11:38 +01:00
mf.h
Add a CXSMILES option to the MolHash (#5058)
2022-03-03 16:00:38 +01:00
MolHash.h
Add a CXSMILES option to the MolHash (#5058)
2022-03-03 16:00:38 +01:00
nmmolhash.h
add HetAtomProtomerv2 (#7253)
2024-03-17 10:58:47 +01:00
normalize.cpp
Add a CXSMILES option to the MolHash (#5058)
2022-03-03 16:00:38 +01:00