rdkit/Code/GraphMol/MolAlign/catch_tests.cpp at master

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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

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