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CXSmiles writer does not use default conformer ID #7414

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greglandrum opened this issue May 2, 2024 · 0 comments · Fixed by #7415
Closed

CXSmiles writer does not use default conformer ID #7414

greglandrum opened this issue May 2, 2024 · 0 comments · Fixed by #7415
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@greglandrum
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Describe the bug
Here's the reproducible;

In [3]: m = Chem.MolFromSmiles('CC |(-0.75,0,;0.75,0,)|')

In [4]: m.GetConformer().SetId(5)

In [5]: Chem.MolToCXSmiles(m)
---------------------------------------------------------------------------
ValueError                                Traceback (most recent call last)
Cell In[5], line 1
----> 1 Chem.MolToCXSmiles(m)

ValueError: Bad Conformer Id

Configuration (please complete the following information):

  • RDKit version: master and releases
  • OS: all

Additional context

This is the root cause of #7409

@greglandrum greglandrum added the bug label May 2, 2024
@greglandrum greglandrum added this to the 2024_03_3 milestone May 2, 2024
greglandrum added a commit to greglandrum/rdkit that referenced this issue May 2, 2024
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