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e1fdca2b058d178cc96aafe457a0a90be7723bea
rdkit/Code
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Greg Landrum e1fdca2b05 ScaffoldNetwork: add feature to count the number of molecules a scaffold originates from (#3275) 
* add feature to count the number of molecules a scaffold originates from

* make this work with SWIG

* update the type of the version constant
2020-07-15 06:59:51 +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
Avoid really slow Windows conda builds (#3287)
2020-07-13 14:47:29 +02:00
DataManip
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
DataStructs
Cleanup warnings from clang-10 (#3238)
2020-06-19 17:16:22 -04:00
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
Cleanup warnings from clang-10 (#3238)
2020-06-19 17:16:22 -04:00
Fuzz
Update fuzzer dict (#3162)
2020-05-13 06:52:36 +02:00
Geometry
Cleanup warnings from clang-10 (#3238)
2020-06-19 17:16:22 -04:00
GraphMol
ScaffoldNetwork: add feature to count the number of molecules a scaffold originates from (#3275)
2020-07-15 06:59:51 +02:00
JavaWrappers
Add ScaffoldNetwork to csharp (#3289)
2020-07-13 14:48:34 +02:00
MinimalLib
Fixes #3267 (#3284)
2020-07-11 13:42:32 +02:00
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
Add cxsmiles query atoms to CTAB parsers and writers (#3261)
2020-07-03 12:51:19 -04:00
RDBoost
Add new CIP labelling algorithm (#3234)
2020-07-07 20:34:33 +02:00
RDGeneral
Decouple coordgen and maeparser integrations (#3286)
2020-07-13 14:46:40 +02:00
RDStreams
Fixes #3267 (#3284)
2020-07-11 13:42:32 +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