Ricardo Rodriguez f554b49235 mem fixes (#8276)

2025-02-27 13:25:07 +01:00

..

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

Expose basinThresh to the python layer (#8283)

2025-02-27 13:22:44 +01:00

BoundsMatrixBuilder.cpp

Fixes #8250 (#8254)

2025-02-27 13:12:44 +01:00

BoundsMatrixBuilder.h

a few doxygen comment fixes (#4368)

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

catch_tests.cpp

Fixes #8250 (#8254)

2025-02-27 13:12:44 +01:00

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)

2025-02-27 13:25:07 +01:00

Embedder.h

Conformer embedding timeout (#8110)

2025-01-30 05:52:21 +01:00

EmbedderUtils.cpp

Conformer embedding timeout (#8110)

2025-01-30 05:52:21 +01:00

testDgeomHelpers.cpp

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

2025-01-30 05:51:09 +01:00