Greg Landrum f23fa85b55 Fixes #4346 : trans bonds are now properly honored in macrocycles (#4355) ...

* remove some compile warnings

* Fixes #4346

2021-08-24 06:23:59 +02:00

..

test_data

DistanceGeometry: add flag to enforce trans amides (#3794)

2021-03-01 13:26:28 +01:00

Wrap

DistanceGeometry: add flag to enforce trans amides (#3794)

2021-03-01 13:26:28 +01:00

BoundsMatrixBuilder.cpp

Fixes #4346 : trans bonds are now properly honored in macrocycles (#4355)

2021-08-24 06:23:59 +02:00

BoundsMatrixBuilder.h

DistanceGeometry: add flag to enforce trans amides (#3794)

2021-03-01 13:26:28 +01:00

catch_tests.cpp

Fixes #4346 : trans bonds are now properly honored in macrocycles (#4355)

2021-08-24 06:23:59 +02:00

CMakeLists.txt

revised version of #3894 (#3903)

2021-03-09 17:38:06 +01:00

Embedder.cpp

Fixes #4346 : trans bonds are now properly honored in macrocycles (#4355)

2021-08-24 06:23:59 +02:00

Embedder.h

DistanceGeometry: add flag to enforce trans amides (#3794)

2021-03-01 13:26:28 +01:00

testDgeomHelpers.cpp

Cleanup some problems found during an ASAN build (#4054)

2021-05-12 08:48:15 +02:00