Files
rdkit/Code/GraphMol/Fingerprints/test1.cpp
Greg Landrum 86141183c1 Moving towards getting all tests to pass when using the new stereo code (#8409)
* Fixes #8379

* check in some working tests

* test passes

* test passes

* test passes

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* test passes

* ensure that the invariants flush the streams on failure

* tests pass

* test passes

* tests pass

* tests pass

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* tests pass

* tests pass

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* tests pass

* tests pass

* tests pass

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* Fixes #8391

* tests pass

* fix a test with legacy
not clear why this was not causing problems before

* make a test work

* Fixes #8396

* gcc builds work

* fingerprint tests pass

* mention backwards incompatible change

* fix a problem with FindMolChiralCenters

* more testing details

* enable the test status output

* Fixes #8432

fix a bug in double-bond stereo handling for template matching

* all depictor tests pass

* use the new-stereo chiral ranks in the depiction code

* always assign new-stereo chiral ranks

* make _ChiralAtomRank a computed property
This is analogous to _CIPRank

* tweak to the way the atom ordering is computed for 2D coordinate generation

* update two expected results

* backup

* response to review

* tests pass

* tests pass

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Co-authored-by: = <=>
2025-04-15 14:00:32 +02:00

125 KiB