For what it's worth, this one works too:
m.GetSubstructMatches(Chem.MolFromSmarts('P1->[Zr+3]<-C1'))
It looks like a problem in the way ring closure bonds are being handled in
the SMARTS parser.
Jan: would you mind creating an issue for this in github?
-greg
On Wed, Mar 20, 2024 at 3:30 PM Jan
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 =
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