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GetSubstructMatches with dative bonds #7280

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jhjensen2 opened this issue Mar 21, 2024 · 1 comment
Open

GetSubstructMatches with dative bonds #7280

jhjensen2 opened this issue Mar 21, 2024 · 1 comment
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@jhjensen2
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The following finds no matches:

m = Chem.MolFromSmiles('C1P->[Zr+3]<-1')
m.GetSubstructMatches(Chem.MolFromSmarts('C1P->[Zr+3]<-1’))

But all these work:

m.GetSubstructMatches(Chem.MolFromSmiles('C1P->[Zr+3]<-1’))

m.GetSubstructMatches(Chem.MolFromSmarts('[*]->[Zr+3]’))

m = Chem.MolFromSmiles('C1P-[Zr+3]-1')
m.GetSubstructMatches(Chem.MolFromSmarts('C1P-[Zr+3]-1’))

@jhjensen2 jhjensen2 added the bug label Mar 21, 2024
@greglandrum
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This is related to the way ring closures are handled in SMARTS parsing. That should be changed to make it consistent with the way the SMILES parser does things

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