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FindPotentialStereo() doesn't find *marked* ring stereo when flagPossible=False #4279

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greglandrum opened this issue Jun 24, 2021 · 0 comments
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To Reproduce

In [48]: m = Chem.MolFromSmiles('C[C@H]1CC[C@H](C)CC1')

In [49]: for si in Chem.FindPotentialStereo(m,cleanIt=True,flagPossible=True):
    ...:     print(si.centeredOn,si.specified)
    ...: 
1 Specified
4 Specified

In [50]: m = Chem.MolFromSmiles('C[C@H]1CC[C@H](C)CC1')

In [51]: for si in Chem.FindPotentialStereo(m,cleanIt=True,flagPossible=False):
    ...:     print(si.centeredOn,si.specified)
    ...: 

In [52]: 

Expected behavior
both versions of the call should return the same results

Configuration (please complete the following information):

  • RDKit version: 2021.03 and master
  • OS: all
@greglandrum greglandrum added this to the 2021_03_4 milestone Jun 24, 2021
greglandrum added a commit to greglandrum/rdkit that referenced this issue Jun 24, 2021
greglandrum added a commit that referenced this issue Jul 9, 2021
…ystems (#4280)

* add the tests

* backup

* cleanup

* Fixes #4279

* additional testing

* revert the changes to Chirality.cpp
they didn't solve the problem anyway
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