Greg Landrum 9fb7d03960 expose EmbedParameters::coordMap to Python (#7086) ...

* first pass at allowing setting the coordmap from Python

* plug the memory leak

* implemented tidier coordMap memory management

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Co-authored-by: ptosco <paolo.tosco@novartis.com>

2024-02-06 04:22:49 +01:00

..

test_data

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

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

Wrap

expose EmbedParameters::coordMap to Python (#7086)

2024-02-06 04:22:49 +01:00

BoundsMatrixBuilder.cpp

Update distance bounds calculation for conjugated double bonds in macrocycles (#7032)

2024-01-17 08:42:09 +01:00

BoundsMatrixBuilder.h

a few doxygen comment fixes (#4368)

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

catch_tests.cpp

Update distance bounds calculation for conjugated double bonds in macrocycles (#7032)

2024-01-17 08:42:09 +01:00

CMakeLists.txt

make the catch tests build faster (#5284)

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

Embedder.cpp

Update CI, remove some warnings (#6882)

2023-11-09 13:14:00 -05:00

Embedder.h

Change the defaults for the conformer generation to be ETKDGv3 (#6985)

2023-12-19 04:25:55 +01:00

EmbedderUtils.cpp

add option to use sequential random seeds in the conformer generator (#6639)

2023-08-19 19:19:56 +02:00

testDgeomHelpers.cpp

Update CI, remove some warnings (#6882)

2023-11-09 13:14:00 -05:00