Paolo Tosco 6373d78744 Fixes #3755 (#3758) ...

* - fixed VERBOSE_ENUMERATION build
- code cleanup

* - fixes #3755

* changes in response to review

2021-01-27 08:20:25 +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)

2020-12-10 18:31:37 +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

Fixes #3755 (#3758)

2021-01-27 08:20:25 +01:00

Tautomer.h

Fixes #3755 (#3758)

2021-01-27 08:20:25 +01:00

test1.cpp

Fixes #3625 (#3628)

2020-12-10 18:31:37 +01:00

test2.cpp

Fixes #3625 (#3628)

2020-12-10 18:31:37 +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

Fixes #3755 (#3758)

2021-01-27 08:20:25 +01:00

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