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rdkit/Code/GraphMol/DistGeomHelpers/test_data/initCoords.random.sdf
Katharina Buchthal c5de9f8843 Fix issue 9165 & 9166 (#9184) 
* added *S-S* and bounds overwriting tests

* fixed *S-S*

* added bounds overwriting test

* searching for the bug

* added test case

* improved tests + fixed bug 9166

* updated ref mols

* regenerated refs

* clean up

* changed ref data

* removed print statements

* Update Code/GraphMol/DistGeomHelpers/BoundsMatrixBuilder.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Typo

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Incooperated suggestions

* applied remaining suggestions

* restored imports

---------

Co-authored-by: Katharina Buchthal <katharina.buchthal@phys.chem.ethz.ch>
Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2026-03-19 16:47:04 +01:00

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