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rdkit/Code/DistGeom
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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
..
Wrap
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
BoundsMatrix.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
ChiralSet.h
Fixes #7552 (#7564)
2024-06-26 04:42:33 +02:00
ChiralViolationContrib.cpp
Optimizations of the DistanceGeometry forcefield (#7600)
2024-07-15 14:14:39 -04:00
ChiralViolationContrib.h
Optimizations of the DistanceGeometry forcefield (#7600)
2024-07-15 14:14:39 -04:00
ChiralViolationContribs.cpp
Optimizations of the DistanceGeometry forcefield (#7600)
2024-07-15 14:14:39 -04:00
ChiralViolationContribs.h
Optimizations of the DistanceGeometry forcefield (#7600)
2024-07-15 14:14:39 -04:00
CMakeLists.txt
Fix some missing headers when doing "make install" (#7667)
2024-07-25 11:07:03 -04:00
DistGeomUtils.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
DistGeomUtils.h
Refactor distgeom minimizations (#7652)
2024-07-25 06:14:12 +02:00
DistViolationContrib.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
DistViolationContrib.h
Optimizations of the DistanceGeometry forcefield (#7600)
2024-07-15 14:14:39 -04:00
DistViolationContribs.cpp
Optimizations of the DistanceGeometry forcefield (#7600)
2024-07-15 14:14:39 -04:00
DistViolationContribs.h
Optimizations of the DistanceGeometry forcefield (#7600)
2024-07-15 14:14:39 -04:00
FourthDimContrib.h
Optimizations of the DistanceGeometry forcefield (#7600)
2024-07-15 14:14:39 -04:00
FourthDimContribs.h
Optimizations of the DistanceGeometry forcefield (#7600)
2024-07-15 14:14:39 -04:00
testDistGeom.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
TriangleSmooth.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
TriangleSmooth.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00