On Feb 18, 2014, at 6:51 PM, Matthew Swain wrote:
> I don't really know what's going on here, but you could try [#5!B] for you
> SMARTS.
>
> #5 to match any boron, and !B to disallow non-aromatic.
Another possibility is [#5a], since "a" means "aromatic"
>>> from rdkit import Chem
>>> mol = Chem.MolFromSmiles("Cb1c2sccc2cnn#1")
>>> pat = Chem.MolFromSmarts("[#5a]")
>>> mol.HasSubstructMatch(pat)
True
>>> mol.GetSubstructMatch(pat)
(1,)
In principle, I don't any place where supporting "b" as "aromatic boron" will
cause any problems, meaning that it won't change the meaning of a previously
valid SMARTS.
Cheers,
Andrew
[email protected]
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