David Cosgrove 94cde75973 Make FMCS check bond stereo. (#5009) ...

* Make FMCS check bond stereo.

* Increase timeouts.

* Remove spare test.

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

2022-02-22 06:50:17 +01:00

..

Test

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

testData

3D MCS - Minimal version, no refactoring (#3749)

2021-01-26 04:50:05 +01:00

Wrap

avoid that lone atoms which are part of a ring in one of the molecules become part of the MCS (#4065)

2021-04-27 11:10:29 +02:00

CMakeLists.txt

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

Composition2N.h

clang-tidy-7 pass (#2408)

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

DebugTrace.h

Fixes #4320 (#4419)

2021-08-17 10:39:41 -04:00

DuplicatedSeedCache.h

Run clang-format against header files (#4143)

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

FMCS.cpp

Make FMCS check bond stereo. (#5009)

2022-02-22 06:50:17 +01:00

FMCS.h

3D MCS - Minimal version, no refactoring (#3749)

2021-01-26 04:50:05 +01:00

Graph.h

Fixes #3938 (#3954)

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

MatchTable.h

clang-tidy-7 pass (#2408)

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

MaximumCommonSubgraph.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

MaximumCommonSubgraph.h

miscellaneous updates (#4284)

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

RingMatchTableSet.h

Run clang-format against header files (#4143)

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

Seed.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

Seed.h

clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)

2020-05-28 09:07:58 +02:00

SeedSet.h

clang-tidy-7 pass (#2408)

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

SubstructMatchCustom.cpp

Swap from RDUNUSED_PARAM to unnamed parameters (#4433)

2021-08-24 17:19:46 -04:00

SubstructMatchCustom.h

Modernization: use nullptr (#3143)

2020-05-25 09:40:01 +02:00

SubstructureCache.h

Run clang-format against header files (#4143)

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

Target.h

clang-tidy-7 pass (#2408)

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

TargetMatch.h

Run clang-format against header files (#4143)

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

testFMCS_Unit.cpp

Make FMCS check bond stereo. (#5009)

2022-02-22 06:50:17 +01:00