Greg Landrum ad3e570dea add findMesoCenters (#7574) ...

* add option to use chiral presence in atom ranking

* add findMesoCenters

* add includeChiralPresence to python wrapper

* add python wrapper for that

* backup, not working

* backup

* all tests pass

* add tests for partial coverage of stereo groups

all tests pass

* backout the cleanup operations for the initial merge

* track the meso atoms with atom properties.

this is an optimization for later.

* changes in response to review

2024-06-28 04:55:49 +02:00

..

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

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

switch to catch2 v3 (#6898)

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

CMakeLists.txt

Add in place and multithread support for more of the MolStandardize code (#6970)

2023-12-12 17:21:18 +01:00

ConcurrentQueue.h

small changes to get the RDKit to build with C++20 (#5581)

2022-09-21 16:36:24 +02:00

Dict.h

Fix identical for-loop variable names (#6391)

2023-05-25 16:10:26 +02:00

Exceptions.h

miscellaneous updates (#4284)

2021-07-13 06:57:29 +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

miscellaneous updates (#4284)

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

LocaleSwitcher.cpp

Fix LocaleSwitcher on Windows when RDK_BUILD_THREADSAFE_SSS not set (#5783)

2022-11-23 17:01:04 +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

[WIP] get deprecation CI working (#7004)

2023-12-21 15:01:05 +01:00

RDProps.h

Don't reset computed properties if already empty (#7188)

2024-02-24 06:47:44 +01:00

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

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

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

StreamOps.h

Fixes #6312: reduces the size of molecule pickles which include atom and bond properties (#6321)

2023-05-26 04:46:23 +02:00

testConcurrentQueue.cpp

Fixes #5210 (#5408)

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

testDict.cpp

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

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

testRDValue.cpp

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

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

types.cpp

add findMesoCenters (#7574)

2024-06-28 04:55:49 +02:00

types.h

add findMesoCenters (#7574)

2024-06-28 04:55:49 +02:00

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