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

..

atropisomers.sdf

Support atropisomers in the conformer generator (#7098)

2024-02-06 15:48:25 +01:00

chirality_failure_test.mol

Fix issue 9165 & 9166 (#9184)

2026-03-19 16:47:04 +01:00

cis_trans_cases.csv

initial import

2006-05-06 22:20:08 +00:00

combi_coords.sdf

initial import

2006-05-06 22:20:08 +00:00

constrain1.sdf

first pass at constrained conformation generation

2008-07-15 05:31:45 +00:00

embedDistOpti.sdf

initial import

2006-05-06 22:20:08 +00:00

initCoords.random.sdf

Fix issue 9165 & 9166 (#9184)

2026-03-19 16:47:04 +01:00

initCoords.sdf

Fix issue 9165 & 9166 (#9184)

2026-03-19 16:47:04 +01:00

Issue3238580.1.mol

fix and tests issue 3238580

2011-03-30 02:33:18 +00:00

Issue3238580.2.mol

fix and tests issue 3238580

2011-03-30 02:33:18 +00:00

Issue3238580.3.mol

fix and tests issue 3238580

2011-03-30 02:33:18 +00:00

Issue3483968.mol

fix and test issue 3483968

2012-02-05 07:27:40 +00:00

simple_torsion.dg.mol

Fix issue 9165 & 9166 (#9184)

2026-03-19 16:47:04 +01:00

simple_torsion.etdg.mol

Fix issue 9165 & 9166 (#9184)

2026-03-19 16:47:04 +01:00

simple_torsion.etkdg.mol

Fix issue 9165 & 9166 (#9184)

2026-03-19 16:47:04 +01:00

simple_torsion.etkdg.new.mol

Fix issue 9165 & 9166 (#9184)

2026-03-19 16:47:04 +01:00

simple_torsion.kdg.mol

Fix issue 9165 & 9166 (#9184)

2026-03-19 16:47:04 +01:00

simple_torsion.macrocycle1.etkdg.mol

DistanceGeometry: add flag to enforce trans amides (#3794)

2021-03-01 13:26:28 +01:00

simple_torsion.macrocycle.etkdg.mol

Fix issue 9165 & 9166 (#9184)

2026-03-19 16:47:04 +01:00

simple_torsion.macrocycle.etkdgv3.mol

Fix/kminimization (#7535)

2024-07-08 15:29:45 +02:00

simple_torsion.smallring.etkdgv3.mol

Fix/kminimization (#7535)

2024-07-08 15:29:45 +02:00

torsion.etkdg.v2.mol

Fix grad scaling (#8791)

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