Kevin Boyd bbee5fedb0 Fix bug in inversion term for UFF, add finite difference checker. (#9228) ...

* Fix copyright

* Address review comments

Removed finite diff from RDKit headers

Used explicit coordinates

2026-04-23 06:21:42 +02:00

..

MMFF

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

UFF

Fix bug in inversion term for UFF, add finite difference checker. (#9228)

2026-04-23 06:21:42 +02:00

Wrap

Minor refactor of the python wrappers (#8847)

2025-10-05 09:42:31 +02:00

AngleConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

AngleConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

AngleConstraints.cpp

New contribs for DG (#7711)

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

AngleConstraints.h

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

catch_tests.cpp

New contribs for DG (#7711)

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

CMakeLists.txt

Fix bug in inversion term for UFF, add finite difference checker. (#9228)

2026-04-23 06:21:42 +02:00

Contrib.h

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

DistanceConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

DistanceConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

DistanceConstraints.cpp

New contribs for DG (#7711)

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

DistanceConstraints.h

Refactor iostreams includes (#8846)

2025-10-08 16:08:01 +02:00

FiniteDifference.cpp

Fix bug in inversion term for UFF, add finite difference checker. (#9228)

2026-04-23 06:21:42 +02:00

FiniteDifference.h

Fix bug in inversion term for UFF, add finite difference checker. (#9228)

2026-04-23 06:21:42 +02:00

ForceField.cpp

Fix grad scaling (#8791)

2025-09-21 18:19:50 +02:00

ForceField.h

Optimizations of the DistanceGeometry forcefield (#7600)

2024-07-15 14:14:39 -04:00

PositionConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

PositionConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

TorsionConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

TorsionConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00