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mol.HasSubstructMatch(mol) results False #8106

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ano302 opened this issue Dec 16, 2024 · 0 comments
Open

mol.HasSubstructMatch(mol) results False #8106

ano302 opened this issue Dec 16, 2024 · 0 comments
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@ano302
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ano302 commented Dec 16, 2024

Describe the bug
I want to map the atoms between two molecules based on MCS. For this particular molecule, I get an error, that the substructure is not matched.

To Reproduce

foo = Chem.MolFromSmarts('[#7]1(-&!@[#6&!R](-,=;!@[#1,#8;!R])=,-;!@[#8,#1;!R])-&@[#6](-&@[#6]2(-&@[#6](-&@[#6]-&@1(-&!@[#1&!R])-&!@[#1&!R])(-&@[#6]-&@2(-&!@[#1&!R])-&!@[#1&!R])-&!@[#1&!R])-&!@[#1&!R])(-&!@[#1&!R])-&!@[#1&!R]')
Chem.SanitizeMol(foo)
foo.HasSubstructMatch(foo) # returns False

Expected behavior
I expect mol.HasSubstructMatch(mol) to return True.

Configuration (please complete the following information):

  • RDKit version: 2024.03.3
  • OS:
    NAME="Rocky Linux"
    VERSION="9.4 (Blue Onyx)"
  • Python version (if relevant):
  • Are you using conda? mamba
  • If you are using conda, which channel did you install the rdkit from? conda-forge

Additional context
Add any other context about the problem here.

@ano302 ano302 added the bug label Dec 16, 2024
@ano302 ano302 changed the title HasSubstru mol.HasSubstructMatch(mol) results False Dec 16, 2024
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