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rdkit/Code/GraphMol/DistGeomHelpers
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nmaeder 168b111fe3 Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729) 
* make sure 13 bounds constraints are added to angles that are part of an impropper torsion

* make sure angles are constrained with higher force constant to prevent rings from folding

* adapt tests to new behavior

* move comment to correct place

* add min bounds test

* make sure we are not terribly outside of the bounds matrix
2024-08-21 16:06:29 +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
Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729)
2024-08-21 16:06:29 +02:00
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
Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729)
2024-08-21 16:06:29 +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
Refactor distgeom minimizations (#7652)
2024-07-25 06:14:12 +02:00
Embedder.h
add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)
2024-03-19 04:38:29 +01:00
EmbedderUtils.cpp
add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)
2024-03-19 04:38:29 +01:00
testDgeomHelpers.cpp
Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729)
2024-08-21 16:06:29 +02:00