Niels Maeder c2e95f94ac add function to overwrite __setattr__ to only accept valid arguments (#8448)

2025-04-26 06:45:24 +02:00

..

test_data

Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729)

2024-08-21 16:06:29 +02:00

Wrap

add function to overwrite __setattr__ to only accept valid arguments (#8448)

2025-04-26 06:45:24 +02:00

BoundsMatrixBuilder.cpp

Fixes #8250 (#8254)

2025-02-10 10:04:26 -05:00

BoundsMatrixBuilder.h

a few doxygen comment fixes (#4368)

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

catch_tests.cpp

Moving towards getting all tests to pass when using the new stereo code (#8409)

2025-04-26 06:42:48 +02:00

CMakeLists.txt

add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)

2024-03-19 04:38:29 +01:00

Embedder.cpp

mem fixes (#8276)

2025-02-20 05:59:30 +01:00

Embedder.h

Conformer embedding timeout (#8110)

2025-01-13 10:08:25 +01:00

EmbedderUtils.cpp

Conformer embedding timeout (#8110)

2025-01-13 10:08:25 +01:00

testDgeomHelpers.cpp

remove no-op macros and dead code (pt 2) (#8035)

2025-01-11 14:10:00 +01:00