Re: [Rdkit-discuss] Strange behaviour for GetSubstructMatches with dative bonds

[Greg L. <gre...@gm...>]

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 Halborg Jensen <jhj...@ch...>
wrote:

> 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’))
>
>
> Is this a bug, or is there something I’m missing with regard to the first
> case?
>
> Best regards, Jan
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