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2dbf83898ddc4e932184212dbda00aad47cfb288
rdkit/Code/GraphMol/DistGeomHelpers
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Niels Maeder 718b0b9000 Expose basinThresh to the python layer (#8283) 
* expose basinThresh to the python layer

* docs: add the line about client code

* docs: remove warning
2025-02-20 10:12:17 +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)
2025-02-20 10:12:17 +01:00
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
Fixes #8250 (#8254)
2025-02-10 10:04:26 -05:00
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