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Release_2020_09
rdkit/Code/GraphMol/MolStandardize
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Paolo Tosco 7ef322ab24 Fixes #3625 (#3628) 
* fixes #3625

* added test
refactored tests to use scoping

* more grunt work
2020-12-12 06:21:28 +01:00
..
AcidBaseCatalog
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
FragmentCatalog
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
TautomerCatalog
Some work on TautomerEnumerator (#3327)
2020-09-24 17:00:03 -04:00
TransformCatalog
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
Wrap
Added support for isotopic Hs to TautomerEnumerator (#3502)
2020-10-19 13:42:51 +02:00
catch_tests.cpp
Make MetalDisconnector more robust against metallorganics (#3465)
2020-10-13 04:41:18 +02:00
Charge.cpp
Make MetalDisconnector more robust against metallorganics (#3465)
2020-10-13 04:41:18 +02:00
Charge.h
A collection of bug fixes (#2608)
2019-08-15 04:53:23 +02:00
CMakeLists.txt
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
Fragment.cpp
Cleanup warnings from clang-10 (#3238)
2020-06-19 17:16:22 -04:00
Fragment.h
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
Metal.cpp
Fixes #3625 (#3628)
2020-12-12 06:21:28 +01:00
Metal.h
Make MetalDisconnector more robust against metallorganics (#3465)
2020-10-13 04:41:18 +02:00
MolStandardize.cpp
- MolStandardize::chargeParent() does not need to call cleanup because it calls fragmentParent() which already does (#3454)
2020-10-02 05:20:26 +02:00
MolStandardize.h
Added support for isotopic Hs to TautomerEnumerator (#3502)
2020-10-19 13:42:51 +02:00
Normalize.cpp
A few improvements to MolStandardize::Normalizer (#3455)
2020-10-03 16:19:47 +02:00
Normalize.h
A few improvements to MolStandardize::Normalizer (#3455)
2020-10-03 16:19:47 +02:00
Tautomer.cpp
Added support for isotopic Hs to TautomerEnumerator (#3502)
2020-10-19 13:42:51 +02:00
Tautomer.h
Added support for isotopic Hs to TautomerEnumerator (#3502)
2020-10-19 13:42:51 +02:00
test1.cpp
Fixes #3625 (#3628)
2020-12-12 06:21:28 +01:00
test2.cpp
Fixes #3625 (#3628)
2020-12-12 06:21:28 +01:00
testCharge.cpp
Make MetalDisconnector more robust against metallorganics (#3465)
2020-10-13 04:41:18 +02:00
testFragment.cpp
fix (#2406)
2019-04-15 14:15:51 +01:00
testNormalize.cpp
Fixes #3460 (#3461)
2020-10-04 05:13:37 +02:00
testPCS.cpp
Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)
2020-04-01 14:30:07 +02:00
testTautomer.cpp
Added support for isotopic Hs to TautomerEnumerator (#3502)
2020-10-19 13:42:51 +02:00
testValidate.cpp
clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
2020-05-28 09:07:58 +02:00
Validate.cpp
Cleanup warnings from clang-10 (#3238)
2020-06-19 17:16:22 -04:00
Validate.h
Address build warnings (#3082)
2020-04-17 14:40:15 +02:00