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
da...@dalkescientific.com
------------------------------------------------------------------------------
Managing the Performance of Cloud-Based Applications
Take advantage of what the Cloud has to offer - Avoid Common Pitfalls.
Read the Whitepaper.
http://pubads.g.doubleclick.net/gampad/clk?id=121054471&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
