Ricardo Rodriguez 518044f574 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

2024-10-25 05:08:01 +02:00

..

Wrap

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-25 05:08:01 +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