Greg Landrum ff6451447a Fixes #5784 (#5817) ...

catch kekulization errors during the tautomer enumeration
I have tested this on ~100K ChEMBL molecules and encountered
no further problems.

2022-12-01 17:11:50 +01:00

..

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

Add H and X specification to P tautomerization rules (#5077)

2022-03-14 04:41:09 +01:00

TransformCatalog

Swap from RDUNUSED_PARAM to unnamed parameters (#4433)

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

Wrap

Make the aliphatic imine rule more closely match the definition in the paper (#5270)

2022-05-12 17:16:28 +02:00

catch_tests.cpp

Fixes #5784 (#5817)

2022-12-01 17:11:50 +01:00

Charge.cpp

Fix a couple of problems with MolStandardize (#5319)

2022-05-30 06:00:09 +02:00

Charge.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

CMakeLists.txt

make the catch tests build faster (#5284)

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

Fragment.cpp

Allow using heavy atoms only in the FragmentChooser (#4791)

2021-12-15 04:56:49 +01:00

Fragment.h

Allow using heavy atoms only in the FragmentChooser (#4791)

2021-12-15 04:56:49 +01:00

Metal.cpp

lambda cleanup (#4432)

2021-08-24 10:29:31 -04:00

Metal.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

MolStandardize.cpp

Fix a couple of problems with MolStandardize (#5319)

2022-05-30 06:00:09 +02:00

MolStandardize.h

fix doxygen comments (#5254)

2022-07-11 13:55:35 +02:00

Normalize.cpp

A collection of MolStandardize improvements (#4118)

2021-05-19 09:11:23 +02:00

Normalize.h

A collection of MolStandardize improvements (#4118)

2021-05-19 09:11:23 +02:00

Tautomer.cpp

Fixes #5784 (#5817)

2022-12-01 17:11:50 +01:00

Tautomer.h

Run clang-tidy (readability-braces-around-statements) (#4977)

2022-03-10 08:00:10 +01:00

test1.cpp

A collection of MolStandardize improvements (#4118)

2021-05-19 09:11:23 +02:00

test2.cpp

Fixes #3625 (#3628)

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

testCharge.cpp

A collection of MolStandardize improvements (#4118)

2021-05-19 09:11:23 +02:00

testFragment.cpp

Allow using heavy atoms only in the FragmentChooser (#4791)

2021-12-15 04:56:49 +01:00

testNormalize.cpp

disable Info and Debug logs by default (#5065)

2022-03-12 10:04:28 +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

testTautomer.cpp

Fixes #5402 (#5542)

2022-09-09 05:06:42 +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

Swap from RDUNUSED_PARAM to unnamed parameters (#4433)

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

Validate.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00