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DetectChemistryProblems fails with traceback when run on mols coming from aromatic SMARTS #7375

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ricrogz opened this issue Apr 19, 2024 · 0 comments · Fixed by #7381
Closed

DetectChemistryProblems fails with traceback when run on mols coming from aromatic SMARTS #7375

ricrogz opened this issue Apr 19, 2024 · 0 comments · Fixed by #7381
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bug
Milestone
2024_03_3

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@ricrogz
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ricrogz commented Apr 19, 2024

Examples:

In [1]: Chem.DetectChemistryProblems(Chem.MolFromSmarts('c'))
[16:41:35] 

****
Pre-condition Violation
RingInfo not initialized
Violation occurred on line 52 in file /home/rodrigue/Documents/code/rdkit_builder/rdkit/Code/GraphMol/RingInfo.cpp
Failed Expression: df_init
****

---------------------------------------------------------------------------
RuntimeError                              Traceback (most recent call last)
Cell In[1], line 1
----> 1 Chem.DetectChemistryProblems(Chem.MolFromSmarts('c'))

RuntimeError: Pre-condition Violation
	RingInfo not initialized
	Violation occurred on line 52 in file Code/GraphMol/RingInfo.cpp
	Failed Expression: df_init
	RDKIT: 2024.03.1
	BOOST: 1_81


In [2]: Chem.DetectChemistryProblems(Chem.MolFromSmarts('n'))
[16:42:07] 

****
Pre-condition Violation
RingInfo not initialized
Violation occurred on line 52 in file /home/rodrigue/Documents/code/rdkit_builder/rdkit/Code/GraphMol/RingInfo.cpp
Failed Expression: df_init
****

---------------------------------------------------------------------------
RuntimeError                              Traceback (most recent call last)
Cell In[2], line 1
----> 1 Chem.DetectChemistryProblems(Chem.MolFromSmarts('n'))

RuntimeError: Pre-condition Violation
	RingInfo not initialized
	Violation occurred on line 52 in file Code/GraphMol/RingInfo.cpp
	Failed Expression: df_init
	RDKIT: 2024.03.1
	BOOST: 1_81


In [3]: Chem.DetectChemistryProblems(Chem.MolFromSmarts('a'))
[16:42:10] 

****
Pre-condition Violation
RingInfo not initialized
Violation occurred on line 52 in file /home/rodrigue/Documents/code/rdkit_builder/rdkit/Code/GraphMol/RingInfo.cpp
Failed Expression: df_init
****

---------------------------------------------------------------------------
RuntimeError                              Traceback (most recent call last)
Cell In[3], line 1
----> 1 Chem.DetectChemistryProblems(Chem.MolFromSmarts('a'))

RuntimeError: Pre-condition Violation
	RingInfo not initialized
	Violation occurred on line 52 in file Code/GraphMol/RingInfo.cpp
	Failed Expression: df_init
	RDKIT: 2024.03.1
	BOOST: 1_81

But, surprisingly, it doesn't fail in this case:

In [4]: Chem.DetectChemistryProblems(Chem.MolFromSmarts('[#6&a]'))
Out[4]: ()
@ricrogz ricrogz added the bug label Apr 19, 2024
@ricrogz ricrogz mentioned this issue Apr 22, 2024
Merged
@greglandrum greglandrum added this to the 2024_03_3 milestone May 16, 2024
greglandrum pushed a commit that referenced this issue May 16, 2024
@ricrogz
Fixes #7375 (#7381)
d71e821 
* check for ringinfo levels instead of init

* check for ring info in kekulizefragment

* add a test

* update tests

* update doctests

* revert ringinfo level checks
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Fixes #7375 ricrogz/rdkit
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@greglandrum @ricrogz