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rdkit/Code/GraphMol/Fingerprints
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Ric 1eced4d204 Address Issue 3723 (#3724) 
* add fix

* add test

* fix missing explicit Hs

* use getValenceContrib
2021-01-15 16:17:44 +01:00
..
testData
forgot to add the test files
2016-03-15 02:51:20 -07:00
testExecs
Unset executable flag
2019-10-10 20:18:43 +09:00
Wrap
Cleanup some cmake dependencies (#3077)
2020-04-17 14:34:23 +02:00
AtomPairGenerator.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
AtomPairGenerator.h
add the appropriate exports for the new fingerprint code (#2098)
2018-10-08 11:10:23 +02:00
AtomPairs.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
AtomPairs.h
Modernization: use nullptr (#3143)
2020-05-25 09:40:01 +02:00
catch_tests.cpp
Fixes issue 1761 (#3679)
2021-01-15 05:11:51 +01:00
CMakeLists.txt
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
FingerprintGenerator.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
FingerprintGenerator.h
Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)
2020-04-01 14:30:07 +02:00
Fingerprints.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
Fingerprints.h
add support for generating pattern fps for MolBundles (#3665)
2020-12-29 07:33:09 +01:00
FingerprintUtil.cpp
Address Issue 3723 (#3724)
2021-01-15 16:17:44 +01:00
FingerprintUtil.h
Modernization: use nullptr (#3143)
2020-05-25 09:40:01 +02:00
MACCS.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
MACCS.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
MHFP.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
MHFP.h
Fixed final requests from PR
2020-03-19 23:40:10 +01:00
MorganFingerprints.cpp
Fixes issue 1761 (#3679)
2021-01-15 05:11:51 +01:00
MorganFingerprints.h
Modernization: use nullptr (#3143)
2020-05-25 09:40:01 +02:00
MorganGenerator.cpp
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
MorganGenerator.h
a bunch of changes to the new fingerprinter code (#2679)
2019-10-10 10:14:47 -04:00
PatternFingerprints.cpp
add support for generating pattern fps for MolBundles (#3665)
2020-12-29 07:33:09 +01:00
RDKitFPGenerator.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
RDKitFPGenerator.h
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
test1.cpp
Address Issue 3723 (#3724)
2021-01-15 16:17:44 +01:00
testFingerprintGenerators.cpp
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
testMHFPFingerprint.cpp
Fixed final requests from PR
2020-03-19 23:40:10 +01:00
TopologicalTorsionGenerator.cpp
run clang-tidy with readability-braces-around-statements (#2899)
2020-01-25 14:19:32 +01:00
TopologicalTorsionGenerator.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00