Riccardo Vianello 0979a9c391 fix 1,3- 1,5- conjugated cation normalizer transforms (#7330) ...

* fix 1,3- 1,5- conjugated cation normalizer transforms

* small refactoring

* add some test cases related to the normalization of conjugated cations

2024-04-09 06:00:32 +02:00

..

AcidBaseCatalog

Swap from RDUNUSED_PARAM to unnamed parameters (#4433)

2021-08-24 17:19:46 -04:00

FragmentCatalog

Swap from RDUNUSED_PARAM to unnamed parameters (#4433)

2021-08-24 17:19:46 -04:00

TautomerCatalog

Fixes #5402 (#5542)

2022-09-09 05:06:42 +02:00

test_data

Fix oxidation numbers calculation (#6266)

2023-04-03 09:55:59 +02:00

TransformCatalog

fix 1,3- 1,5- conjugated cation normalizer transforms (#7330)

2024-04-09 06:00:32 +02:00

Wrap

Add a 'force' option to MolStandardizer::Uncharger (#7088)

2024-02-06 15:34:28 +01:00

catch_tests.cpp

Add a 'force' option to MolStandardizer::Uncharger (#7088)

2024-02-06 15:34:28 +01:00

Charge.cpp

Fix Uncharger applying to already neutralized perhalic groups (#7211)

2024-03-07 07:57:24 +01:00

Charge.h

Add a 'force' option to MolStandardizer::Uncharger (#7088)

2024-02-06 15:34:28 +01:00

CMakeLists.txt

make the catch tests build faster (#5284)

2022-05-17 04:39:33 +02:00

Fragment.cpp

Add in place and multithread support for more of the MolStandardize code (#6970)

2023-12-12 17:21:18 +01:00

Fragment.h

Add in place and multithread support for more of the MolStandardize code (#6970)

2023-12-12 17:21:18 +01:00

Metal.cpp

Improved handling of organometallics (#6139)

2023-03-18 04:36:38 +01:00

Metal.h

Add an in place version of most of the MolStandardize functionality (#6491)

2023-07-21 08:44:41 +02:00

MolStandardize.cpp

Add in place and multithread support for more of the MolStandardize code (#6970)

2023-12-12 17:21:18 +01:00

MolStandardize.h

Add in place and multithread support for more of the MolStandardize code (#6970)

2023-12-12 17:21:18 +01:00

Normalize.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

Normalize.h

Add an in place version of most of the MolStandardize functionality (#6491)

2023-07-21 08:44:41 +02:00

Tautomer.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

Tautomer.h

Add in place and multithread support for more of the MolStandardize code (#6970)

2023-12-12 17:21:18 +01:00

test1.cpp

fix some more leaks (#6684)

2023-09-04 06:38:01 +02:00

test2.cpp

refactoring of MolStandardize validation module (#7085)

2024-01-24 12:58:25 +01:00

testCharge.cpp

Fix Uncharger applying to already neutralized perhalic groups (#7211)

2024-03-07 07:57:24 +01:00

testFragment.cpp

Add in place and multithread support for more of the MolStandardize code (#6970)

2023-12-12 17:21:18 +01:00

testNormalize.cpp

fix 1,3- 1,5- conjugated cation normalizer transforms (#7330)

2024-04-09 06:00:32 +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

Add in place and multithread support for more of the MolStandardize code (#6970)

2023-12-12 17:21:18 +01:00

testValidate.cpp

refactoring of MolStandardize validation module (#7085)

2024-01-24 12:58:25 +01:00

Validate.cpp

refactoring of MolStandardize validation module (#7085)

2024-01-24 12:58:25 +01:00

Validate.h

refactoring of MolStandardize validation module (#7085)

2024-01-24 12:58:25 +01:00