Brian Kelley a7deb6fb8d Implements #8222 adds react_idx (index of reactant) to product atoms (#8231) ...

* Implements #8222 adds react_idx (index of reactant) to product atoms

* Remove react_idx from mol enumerator products

* Response to review, add test to ensure product only atoms aren't tagged

* Reenable tests

2025-02-06 17:07:55 +01:00

..

hash

Move to C++17 (#5155)

2022-04-12 13:53:07 +02:00

testExecs

Unset executable flag

2019-10-10 20:18:43 +09:00

BadFileException.h

miscellaneous updates (#4284)

2021-07-13 06:57:29 +02:00

BetterEnums.h

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

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

BoostEndInclude.h

Fixes #3938 (#3954)

2021-03-22 13:14:10 -04:00

BoostStartInclude.h

Fail CI builds on compiler warnings + some fixes (#6675)

2023-09-02 04:38:45 +02:00

catch_dict.cpp

Add multi-threaded versions of some MolStandardize operations (#6909)

2023-11-24 18:36:17 -05:00

catch_logs.cpp

switch to catch2 v3 (#6898)

2023-11-15 06:45:42 +01:00

catch_main.cpp

Run clang-format across everything (#7849)

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

CMakeLists.txt

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-22 11:43:51 +01:00

ConcurrentQueue.h

Run clang-format across everything (#7849)

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

ControlCHandler.h

Making SynthonSearch respond to Ctrl-C (#8153)

2025-01-22 11:43:51 +01:00

Dict.h

GitHub 7865 haspropwithvaluequery leaks (#7872)

2024-10-30 06:12:40 +01:00

Exceptions.h

Run clang-format across everything (#7849)

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

FileParseException.h

miscellaneous updates (#4284)

2021-07-13 06:57:29 +02:00

hanoiSort.h

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

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

Invariant.cpp

start using boost:stacktrace (#3124)

2020-05-31 08:45:56 -04:00

Invariant.h

Run clang-format across everything (#7849)

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

LocaleSwitcher.cpp

fix: apply modernize-use-nullptr (#8134)

2025-01-09 07:56:10 +01:00

LocaleSwitcher.h

clang-tidy-7 pass (#2408)

2019-04-16 12:05:47 -04:00

Ranking.h

Fixes multiple definitions of symbols (#5202)

2022-04-16 07:21:15 +02:00

RDAny.h

switch from boost::any to std::any (#6662)

2023-08-25 17:55:33 +02:00

RDConfig.h.cmake

Integrating xyz2mol Into The RDKit Core (GSoC 2022) (#5557)

2022-10-06 05:46:08 +02:00

RDExportMacros.h

Use correct _WIN32 macro for checking Windows target (#5710)

2022-10-31 06:42:31 +01:00

RDGeneralExceptions.cpp

Address #2753 (#3750)

2021-02-15 14:29:04 +01:00

RDLog.cpp

fix warnings (#5561)

2022-09-14 06:36:42 +02:00

RDLog.h

Run clang-format across everything (#7849)

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

RDProps.h

Run clang-format across everything (#7849)

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

RDThreads.h

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

RDValue-doublemagic.h

switch from boost::any to std::any (#6662)

2023-08-25 17:55:33 +02:00

RDValue-taggedunion.h

Include header for boost::numeric_cast (#7389)

2024-04-28 06:19:42 +02:00

RDValue.h

fix vectToString such that it outputs valid JSON (#7749)

2024-08-26 16:27:03 +02:00

StreamOps.h

Use endian-aware read/write for length of string. (#8105)

2024-12-18 05:14:11 +01:00

testConcurrentQueue.cpp

Run clang-format across everything (#7849)

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

testDict.cpp

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

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

testRDValue.cpp

Run clang-format across everything (#7849)

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

types.cpp

Implements #8222 adds react_idx (index of reactant) to product atoms (#8231)

2025-02-06 17:07:55 +01:00

types.h

Implements #8222 adds react_idx (index of reactant) to product atoms (#8231)

2025-02-06 17:07:55 +01:00

utils.cpp

Molecule metadata in PNGs (#3316)

2020-08-25 07:51:18 +02:00

utils.h

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

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

versions.cpp.cmake

Made DistGeomHelpers test robust against small 3D coordinate variations (#961)

2016-06-28 20:11:31 +02:00

versions.h.cmake

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00