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symmetric ring finding not returning correct results for molecules with fragments #8121

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greglandrum opened this issue Dec 19, 2024 · 0 comments · May be fixed by #7975
Open

symmetric ring finding not returning correct results for molecules with fragments #8121

greglandrum opened this issue Dec 19, 2024 · 0 comments · May be fixed by #7975
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bug
Milestone
2024_09_5

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@greglandrum
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Describe the bug
The code that does the ring symmetrization does not end up adding the extra rings for fragments beyond the first one. Here's the demo:

# cubane
In [2]: m = Chem.MolFromSmiles('C12C3C4C1C5C2C3C45')

# two cubanes
In [3]: m2 = Chem.MolFromSmiles('C12C3C4C1C5C2C3C45.C12C3C4C1C5C2C3C45')

In [7]: ri = m.GetRingInfo()

In [8]: ri.NumRings()
Out[8]: 6

In [9]: ri2 = m2.GetRingInfo()

In [10]: ri2.NumRings()
Out[10]: 11

This was identified by @ZontaNicola

Configuration (please complete the following information):

  • RDKit version: master and release
  • OS: all
@greglandrum greglandrum added this to the 2024_09_4 milestone Dec 19, 2024
@greglandrum greglandrum linked a pull request Dec 19, 2024 that will close this issue
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@greglandrum greglandrum modified the milestones: 2024_09_4, 2024_09_5 Dec 20, 2024
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fix problems with template matching ZontaNicola/rdkit
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@greglandrum