Greg Landrum a7404cdd91 Do the announced deprecations (#7910) ...

* remove MMFF:setMMFFAromaticity()

* remove AtomPairs.Utils.NumPiElectrons()

* remove the deprecated DistGeom contrib files

* document removed stuff

2024-10-11 06:42:18 +02:00

..

Wrap

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +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

ChiralViolationContribs.cpp

Do the announced deprecations (#7910)

2024-10-11 06:42:18 +02:00

ChiralViolationContribs.h

Do the announced deprecations (#7910)

2024-10-11 06:42:18 +02:00

CMakeLists.txt

Do the announced deprecations (#7910)

2024-10-11 06:42:18 +02:00

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

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

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