Ricardo Rodriguez 0164ac7fae Fix some more mem errors in 2024.09.1 (#7899) ...

* fixes

* do not leak MolCatalogParams

* do not leak points on align failures

* give python ownership of pointers returned in getFingerprintsHelper

* clean up ScaffoldNetwork ptr if createNetworkHelper fails

* manage FF ptrs during construction

* wire in ownsBondInvGenerator in getMorganGenerator

* manage weights in rdMolAlign CalcRMS

* fix ownership of matches list/tuple in generateRmsdTransMatchPyTuple

* manage stream in createForwardSupplier during construction

* drop redundant Point3D allocations in GetUSRDistributionsFromPoints

* fix signed comparison mismatch

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

..

CrystalFF

Run clang-format across everything (#7849)

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

MMFF

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +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