Greg Landrum 202fb1e3e7 Fix a problem when generating conformers for molecules with larger heteroatoms in conjugated 5-rings (#5586) ...

* fixes problem with bound-matrix smoothing

* a bit more cleanup

* more testing

* add some P tests

2022-10-03 10:26:33 +02:00

..

test_data

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

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

Wrap

fix: rdkit.Chem.rdDistGeom.EmbedMultipleConfs docstring indentation (#5404)

2022-07-06 06:21:36 +02:00

BoundsMatrixBuilder.cpp

Fix a problem when generating conformers for molecules with larger heteroatoms in conjugated 5-rings (#5586)

2022-10-03 10:26:33 +02:00

BoundsMatrixBuilder.h

a few doxygen comment fixes (#4368)

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

catch_tests.cpp

Fix a problem when generating conformers for molecules with larger heteroatoms in conjugated 5-rings (#5586)

2022-10-03 10:26:33 +02:00

CMakeLists.txt

make the catch tests build faster (#5284)

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

Embedder.cpp

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

Embedder.h

fix doxygen comments (#5254)

2022-07-11 13:55:35 +02:00

EmbedderUtils.cpp

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

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

testDgeomHelpers.cpp

Swap from RDUNUSED_PARAM to unnamed parameters (#4433)

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