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rdkit/Code
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Manan Goel bfc4b3a230 Kekulization error create scaffold network (#3195) 
* Fixes #3153
Added logic to handle cases where there is C+ aromatic atom by adding an explicit hydrogen to it

* Improved tests by adding checks if the scaffold network is created correctly

* Replaced implemented linear search by pre-implemented STL find function
2020-06-02 05:55:41 +02:00
..
boost/serialization
Mem checkup (#3083)
2020-04-17 17:48:58 +02:00
Catalogs
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
ChemicalFeatures
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
cmake
fix a small inconsistency in the name of the inchi package (#3182)
2020-05-25 09:08:17 +02:00
DataManip
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
DataStructs
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
Demos
Avoid C preprocessor macros (#3138)
2020-05-05 08:08:20 +02:00
DistGeom
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
doxygen
update doxygen files and add new logo without text
2013-07-11 07:19:33 +02:00
Features
Cleanups and additional tests to improve test coverage (#2852)
2020-01-09 16:07:55 -05:00
ForceField
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
Fuzz
Update fuzzer dict (#3162)
2020-05-13 06:52:36 +02:00
Geometry
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
GraphMol
Kekulization error create scaffold network (#3195)
2020-06-02 05:55:41 +02:00
JavaWrappers
Set RDK_BOOST_VERSION to pass minimum required version to FindBoost (#3074)
2020-05-05 04:41:25 +02:00
MinimalLib
add add_hs() and remove_hs() to JS wrappers (#2986)
2020-03-05 15:27:48 +01:00
ML
Modernization: use nullptr (#3143)
2020-05-25 09:40:01 +02:00
Numerics
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
PgSQL/rdkit
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
Query
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
RDBoost
Modernization: use nullptr (#3143)
2020-05-25 09:40:01 +02:00
RDGeneral
start using boost:stacktrace (#3124)
2020-05-31 08:45:56 -04:00
RDStreams
Set RDK_BOOST_VERSION to pass minimum required version to FindBoost (#3074)
2020-05-05 04:41:25 +02:00
SimDivPickers
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
CMakeLists.txt
Add Fuzzing, fixes #2857 (#3128)
2020-05-08 17:16:43 +02:00
notes.txt
Unset executable flag
2019-10-10 20:18:43 +09:00