Greg Landrum fa048eacc5 Replace GetImplicitValence() and GetExplicitValence() with GetValence() (#7926)

2025-01-28 21:09:03 +01:00

..

AcidBaseCatalog

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

FragmentCatalog

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

TautomerCatalog

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

test_data

Fix oxidation numbers calculation (#6266)

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

TransformCatalog

fix one case of undesired 1-3 charge recombination (#7561)

2024-06-25 15:44:36 +02:00

Wrap

Expose tautomer scoring functions to python (#7994)

2024-11-15 05:37:35 +01:00

catch_tests.cpp

Replace GetImplicitValence() and GetExplicitValence() with GetValence() (#7926)

2025-01-28 21:09:03 +01:00

Charge.cpp

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

Charge.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

CMakeLists.txt

Remove Descriptors as a dependency of many other RDKit libraries (#7700)

2024-08-13 13:22:43 +02:00

Fragment.cpp

Remove Descriptors as a dependency of many other RDKit libraries (#7700)

2024-08-13 13:22:43 +02:00

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

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

Metal.h

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

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

MolStandardize.cpp

Fixes #7642 (#7643)

2024-07-25 04:48:00 +02:00

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

Pipeline.cpp

refactor MolStandardize::PipelineOptions::allowEmptyMolecules (#7699)

2024-08-13 15:33:13 +02:00

Pipeline.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

Tautomer.cpp

Expose tautomer scoring functions to python (#7994)

2024-11-15 05:37:35 +01:00

Tautomer.h

Expose tautomer scoring functions to python (#7994)

2024-11-15 05:37:35 +01:00

test1.cpp

Switch to isoelectronic valence model (#7491)

2024-06-25 15:38:49 +02:00

test2.cpp

refactoring of MolStandardize validation module (#7085)

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

testCharge.cpp

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

testFragment.cpp

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

testNormalize.cpp

remove no-op macros and dead code (pt 2) (#8035)

2025-01-11 14:10:00 +01:00

testPCS.cpp

Implement the two deprecations that were planned for the 2020.09 release cycle (#3047)

2020-04-01 14:30:07 +02:00

testPipeline.cpp

Extend RDKit::MolStandardize with a validation and standardization Pipeline (#7582)

2024-07-30 17:09:16 +02:00

testTautomer.cpp

Fixes #7044 (#7137)

2024-10-18 05:32:20 +02:00

testValidate.cpp

refactor MolStandardize::PipelineOptions::allowEmptyMolecules (#7699)

2024-08-13 15:33:13 +02:00

Validate.cpp

refactor MolStandardize::PipelineOptions::allowEmptyMolecules (#7699)

2024-08-13 15:33:13 +02:00

Validate.h

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00