Greg Landrum 9b3075538d Fixes #5145 (#6379)

2023-06-17 06:17:47 +02:00

..

test_data

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

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

Wrap

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

BoundsMatrixBuilder.cpp

Fixes #5145 (#6379)

2023-06-17 06:17:47 +02:00

BoundsMatrixBuilder.h

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

catch_tests.cpp

Fixes #5145 (#6379)

2023-06-17 06:17:47 +02:00

CMakeLists.txt

make the catch tests build faster (#5284)

2022-05-17 04:39:33 +02:00

Embedder.cpp

Fixes #5883 (#6189)

2023-03-14 04:54:15 +01:00

Embedder.h

detect bad double bond stereo in conformer generation (#5967)

2023-01-25 15:51:59 +01:00

EmbedderUtils.cpp

Add custom distance bounds parameter for ETKDG conformer generation (#4516)

2021-09-16 12:32:10 +02:00

testDgeomHelpers.cpp

Allow the sources of conformer generation failures to be retrieved (#5960)

2023-01-24 18:09:15 +01:00