Greg Landrum e35f7db009 Cleanup/get atoms and bonds (#9243)

2026-04-18 05:22:09 +02:00

..

test_data

Fix github5222 (#5232)

2022-04-27 06:25:05 +02:00

Wrap

Stop writing so many atom properties to cxsmiles (#9002)

2025-12-13 04:35:57 +01:00

catch_rgd.cpp

Stop writing so many atom properties to cxsmiles (#9002)

2025-12-13 04:35:57 +01:00

CMakeLists.txt

Move some more tests over to catch2 (#9058)

2026-01-24 07:03:04 +01:00

GaExample.cpp

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

RGroupCore.cpp

Allow labeled atoms to have working queries (#8849)

2025-10-09 04:46:20 +02:00

RGroupCore.h

Run clang-format across everything (#7849)

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

RGroupData.cpp

Enable RGD highlights as in blog post (#7322)

2024-09-16 16:14:13 +02:00

RGroupData.h

Enable RGD highlights as in blog post (#7322)

2024-09-16 16:14:13 +02:00

RGroupDecomp.cpp

Allow Multiple Core Hits in the Same Molecule in RGroupDecomposition (#8813)

2025-10-29 21:50:19 +01:00

RGroupDecomp.h

Enable RGD highlights as in blog post (#7322)

2024-09-16 16:14:13 +02:00

RGroupDecompData.cpp

Cleanup/get atoms and bonds (#9243)

2026-04-18 05:22:09 +02:00

RGroupDecompData.h

Restore "oops, exponential is a pain" code snippet in the RGD algorithm (#7898)

2024-10-07 09:08:50 -04:00

RGroupDecompJSONParsers.cpp

Replace awful enum reflection macros with Better Enums (#7913)

2024-10-25 08:17:07 +02:00

RGroupDecompJSONParsers.h

Replace awful enum reflection macros with Better Enums (#7913)

2024-10-25 08:17:07 +02:00

RGroupDecompParams.cpp

Replace awful enum reflection macros with Better Enums (#7913)

2024-10-25 08:17:07 +02:00

RGroupDecompParams.h

Allow Multiple Core Hits in the Same Molecule in RGroupDecomposition (#8813)

2025-10-29 21:50:19 +01:00

RGroupFingerprintScore.cpp

Fix memory leaks (#8298)

2025-02-25 16:58:19 +01:00

RGroupFingerprintScore.h

Run clang-tidy (modernize-pass-by-value) (#4224)

2021-06-14 06:57:08 +02:00

RGroupGa.cpp

Run clang-format across everything (#7849)

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

RGroupGa.h

Run clang-format across everything (#7849)

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

RGroupMatch.h

Enable RGD highlights as in blog post (#7322)

2024-09-16 16:14:13 +02:00

RGroupScore.cpp

Run clang-format across everything (#7849)

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

RGroupScore.h

Run clang-format across everything (#7849)

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

RGroupUtils.cpp

Cleanup/get atoms and bonds (#9243)

2026-04-18 05:22:09 +02:00

RGroupUtils.h

Enhance molzip to properly handle RGroupDecompositions (#7202)

2024-03-19 17:02:45 +01:00

testRGroupDecomp.cpp

Move some more tests over to catch2 (#9058)

2026-01-24 07:03:04 +01:00

testRGroupInternals.cpp

Move some more tests over to catch2 (#9058)

2026-01-24 07:03:04 +01:00