Yakov Pechersky 7dec637a3f MolAlign: brace-init BestAlignmentParams in wrapper (#9042) ...

BestAlignmentParams is an aggregate; paren-init (T(...)) is rejected by Apple Clang (Xcode) and only works on some compilers.
Use brace-init (T{...}) for portable initialization.

2026-01-08 07:31:22 +01:00

..

test_data

Add multithreading to getBestRMS and new getAllConformerBestRMS (#6896)

2023-11-22 17:35:06 +01:00

Wrap

MolAlign: brace-init BestAlignmentParams in wrapper (#9042)

2026-01-08 07:31:22 +01:00

AlignMolecules.cpp

Allow Hs to be ignored in the RMSD alignment functions (#8976)

2025-12-04 18:37:59 +01:00

AlignMolecules.h

Allow Hs to be ignored in the RMSD alignment functions (#8976)

2025-12-04 18:37:59 +01:00

catch_tests.cpp

Allow Hs to be ignored in the RMSD alignment functions (#8976)

2025-12-04 18:37:59 +01:00

CMakeLists.txt

Remove Descriptors as a dependency of many other RDKit libraries (#7700)

2024-08-13 13:22:43 +02:00

O3AAlignMolecules.cpp

Fixes #5210 (#5408)

2022-07-11 11:20:03 +02:00

O3AAlignMolecules.h

Run clang-tidy (readability-braces-around-statements) (#4977)

2022-03-10 08:00:10 +01:00

testMolAlign.cpp

Improvements to 2D depiction and alignment/RMSD calculation (#5598)

2022-10-02 06:24:01 +02:00

testO3AAlign.cpp

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00