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rdkit/Code/GraphMol/MolHash
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Greg Landrum 9fa1df1cf6 Drop usage of CIP information from the canonicalization code (#5385) 
* stop using CIP codes in the atomic canonicalization

this will change results in some cases, so lots of tests need to be updated.

* stop breaking string literals... ARGH

* tests now pass

* update double bond canonicalization

* update a python test

* some cleanup

* update expected results for cartridge
2022-07-13 05:40:23 +02:00
..
Wrap
Drop usage of CIP information from the canonicalization code (#5385)
2022-07-13 05:40:23 +02:00
catch_tests.cpp
Drop usage of CIP information from the canonicalization code (#5385)
2022-07-13 05:40:23 +02:00
CMakeLists.txt
make the catch tests build faster (#5284)
2022-05-17 04:39:33 +02:00
hashfunctions.cpp
Add a CXSMILES option to the MolHash (#5058)
2022-03-03 16:00:38 +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 a CXSMILES option to the MolHash (#5058)
2022-03-03 16:00:38 +01:00
normalize.cpp
Add a CXSMILES option to the MolHash (#5058)
2022-03-03 16:00:38 +01:00