Riccardo Vianello add896f578 refactor MolStandardize::PipelineOptions::allowEmptyMolecules (#7699)

2024-08-13 15:33:13 +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 one case of undesired 1-3 charge recombination (#7561)

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

Wrap

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

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

catch_tests.cpp

Fixes #7642 (#7643)

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

Charge.cpp

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

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

Charge.h

Optionally limit the MolStandardize::Uncharger to only alter the protonation state (#7458)

2024-06-13 08:37:24 +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

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

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

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

2024-07-30 17:09:16 +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

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

Optionally limit the MolStandardize::Uncharger to only alter the protonation state (#7458)

2024-06-13 08:37:24 +02:00

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

2024-06-25 15:44:36 +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

testPipeline.cpp

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

2024-07-30 17:09:16 +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

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

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

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