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rdkit/Code/GraphMol/MolHash
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Greg Landrum 7a266277fb A few MolHash fixes (#2699) 
* do not remove multiple bonds that aren neither conjugated nor to heteroatoms

* unflag aromatic bonds

* remove bond stereo too

* call assignStereochemistry after the tautomer normalizations
2019-10-11 06:26:02 -04:00
..
docs
Add new mol hashing code (#2636)
2019-09-24 07:55:21 -04:00
Wrap
Add new mol hashing code (#2636)
2019-09-24 07:55:21 -04:00
catch_tests.cpp
A few MolHash fixes (#2699)
2019-10-11 06:26:02 -04:00
CMakeLists.txt
Add new mol hashing code (#2636)
2019-09-24 07:55:21 -04:00
hashfunctions.cpp
A few MolHash fixes (#2699)
2019-10-11 06:26:02 -04:00
HashToString.cpp
first pass, using google style
2015-11-14 14:58:11 +01:00
mf.h
Add new mol hashing code (#2636)
2019-09-24 07:55:21 -04:00
MolHash.cpp
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00
MolHash.h
Add new mol hashing code (#2636)
2019-09-24 07:55:21 -04:00
nmmolhash.h
Add new mol hashing code (#2636)
2019-09-24 07:55:21 -04:00
normalize.cpp
Add new mol hashing code (#2636)
2019-09-24 07:55:21 -04:00
testMolHash.cpp
Change boost int types to std types (#2233)
2019-01-22 17:45:03 +01:00