Greg Landrum e786ca231d Stop using raw pointers in the canonicalization interface (#8990) ...

* change count-type from pointer to ints to vector

* change type from pointer to ints to vector

* change type from pointer to ints to vector

* change type from pointer to ints to vector

* change type from pointer to ints to vector

* use std::fill only when necessary

* delete unnecessary includes

* reformat

* re-enable a test that was accidentally disabled a few years ago

* finish getting rid of the raw pointers

* include chrono

* changes from review

---------

Co-authored-by: Anna Brünisholz <anna.bruenisholz@gmail.com>

2025-12-12 14:00:23 +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

Refactor iostreams includes (#8846)

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

catch_main.cpp

Run clang-format across everything (#7849)

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

CMakeLists.txt

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

ConcurrentQueue.h

Mem fixes (#8640)

2025-07-21 05:57:50 +02:00

ControlCHandler.h

Make assignCIPLabels Ctrl+c interruptable (#8589)

2025-06-27 08:27:44 +02:00

Dict.h

Use std::string_view for property keys (#8844)

2025-10-09 16:14:48 +02:00

Exceptions.h

Use std::string_view for property keys (#8844)

2025-10-09 16:14:48 +02:00

FileParseException.h

miscellaneous updates (#4284)

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

hanoiSort.h

Stop using raw pointers in the canonicalization interface (#8990)

2025-12-12 14:00:23 +01:00

Invariant.cpp

Refactor iostreams includes (#8846)

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

Invariant.h

Refactor iostreams includes (#8846)

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

JSONHelpers.h

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +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

Refactor iostreams includes (#8846)

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

RDConfig.h.cmake

Expose CDX support to FileParsers and ChemDraw to SWIG (#8681)

2025-08-29 04:39:22 +02:00

RDExportMacros.h

Suppress large amounts of 'BOOST_NO_CXX98_FUNCTION_BASE macro redefined' warnings in clang/emcc builds (#7747)

2025-03-29 20:04:58 +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

Refactor iostreams includes (#8846)

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

RDProps.h

propagate string_view (#8858)

2025-10-14 19:15:37 +02:00

RDThreads.h

Fixes #5210 (#5408)

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

RDValue-doublemagic.h

Refactor iostreams includes (#8846)

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

RDValue-taggedunion.h

Refactor iostreams includes (#8846)

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

RDValue.h

Trim spaces from RDProp strings to simulate reading from SDFiles (#8760)

2025-09-26 06:14:23 +02:00

StreamOps.h

Change extern types to static consts (#8765)

2025-11-07 05:15:22 +01:00

testConcurrentQueue.cpp

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

testDict.cpp

Switch a bunch of C++ tests to use catch2 (#8625)

2025-07-18 11:50:38 +02:00

testRDValue.cpp

Trim spaces from RDProp strings to simulate reading from SDFiles (#8760)

2025-09-26 06:14:23 +02:00

types.cpp

Change extern types to static consts (#8765)

2025-11-07 05:15:22 +01:00

types.h

Change extern types to static consts (#8765)

2025-11-07 05:15:22 +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