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rdkit/Code/GraphMol/MolAlign
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Greg Landrum 436ecbebac Allow Hs to be ignored in the RMSD alignment functions (#8976) 
* first pass at allowing Hs to be ignored in getBestRMS()

* add support in getAllConformersBestRMS()

* do getBestAlignmentTransform()

* cleanup, error checking, and a fix

* this is more painful than it seems like it should be

* add python wrappers and tests

* response to review
2025-12-04 18:37:59 +01:00
..
test_data
Add multithreading to getBestRMS and new getAllConformerBestRMS (#6896)
2023-11-22 17:35:06 +01:00
Wrap
Allow Hs to be ignored in the RMSD alignment functions (#8976)
2025-12-04 18:37:59 +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