David Cosgrove a5347e725e Allow Multiple Core Hits in the Same Molecule in RGroupDecomposition (#8813) ...

* Allow the same core to match more than once in a molecule.

* Update annotation.

* Changes after review.

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Co-authored-by: David Cosgrove <david@cozchemix.co.uk>

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

..

test_data

Fix github5222 (#5232)

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

Wrap

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

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

catch_rgd.cpp

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

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

CMakeLists.txt

Expose reading/writing PNG metadata to CFFI and MinimalLib (#8381)

2025-07-23 17:10:38 +02:00

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

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

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

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

Enable chemist-friendly depiction of R-groups (#6866)

2023-11-11 07:16:54 +01:00

RGroupUtils.h

Enhance molzip to properly handle RGroupDecompositions (#7202)

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

testRGroupDecomp.cpp

Allow labeled atoms to have working queries (#8849)

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

testRGroupInternals.cpp

Code cleanup, minor refactoring and typos (#7742)

2024-08-23 12:48:50 +02:00