Greg Landrum 6bede685e0 Support atropisomers in the conformer generator (#7098) ...

* change a define to a "using"

* basic atropiosomer support for confgen

currently only supports bonds with two exo substituents on each end

* support systems with two exo bonds

* cleanup

* add test for #7109

Fixes #7109

* clean the tests up a bit

2024-02-06 15:48:25 +01:00

..

configs

Support atropisomers in the conformer generator (#7098)

2024-02-06 15:48:25 +01:00

rules

Reformat C/C++ code ahead of 2023.03 release (#6295)

2023-04-28 04:42:35 +02:00

Wrap

New tests for specical query atoms and atropisomers (#7010)

2024-01-11 05:54:14 +01:00

catch_tests.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

CIPLabeler.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

CIPLabeler.h

Reformat C/C++ code ahead of 2023.03 release (#6295)

2023-04-28 04:42:35 +02:00

CIPMol.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

CIPMol.h

Run clang-format against header files (#4143)

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

CMakeLists.txt

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

Descriptor.h

Run clang-format against header files (#4143)

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

Digraph.cpp

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

Digraph.h

atropisomer handling added (#6903)

2023-12-22 04:58:18 +01:00

Edge.cpp

Run clang-format against cpp (#4358)

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

Edge.h

Run clang-format against header files (#4143)

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

Mancude.cpp

Run clang-format against cpp (#4358)

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

Mancude.h

Run clang-format against header files (#4143)

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

Node.cpp

Run clang-format against cpp (#4358)

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

Node.h

Run clang-format against header files (#4143)

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

Priority.h

Run clang-format against header files (#4143)

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

Sort.cpp

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

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

Sort.h

Run clang-format against header files (#4143)

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

TooManyNodesException.h

Run clang-format against header files (#4143)

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