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

..

CrystalFF

Run clang-format across everything (#7849)

2024-09-26 13:39:02 +02:00

MMFF

Do the announced deprecations (#7910)

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

UFF

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +02:00

Wrap

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +02:00

catch_tests.cpp

Allow creation of an empty forcefield (#7494)

2024-06-08 05:18:22 +02:00

CMakeLists.txt

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

FFConvenience.h

Allow creation of an empty forcefield (#7494)

2024-06-08 05:18:22 +02:00