On Jan 28, 2011, at 3:06 AM, Craig A. James wrote:
> However, OpenBabel seems to fall flat on SMARTS like this: [CH2,CH3,CH4]
>
> $ echo "OCO" | obgrep '[CH2,CH3,CH4]'
> $ echo "O[CH2]O" | obgrep '[CH2,CH3,CH4]'
> OCO
>
> Both of these should return the same answer since the input molecule is the
> same.
Oh my. Well, I'm working on a set of SMARTS which approximate the
PubChem/CACTVS substructure keys, but it depends on things like [C;!H0]"
matching both [C][H] and '[CH]'.
This means I'll need to have some way to flag which ones depend on hydrogens,
so those bits can be disabled/ignored by OpenBabel.
> But that doesn't change the fact that using brackets *should* be a more
> general way to do hydrogen counts due to the messiness of "implicit" versus
> "explicit" hydrogens.
Precisely!
Andrew
[email protected]
------------------------------------------------------------------------------
Special Offer-- Download ArcSight Logger for FREE (a $49 USD value)!
Finally, a world-class log management solution at an even better price-free!
Download using promo code Free_Logger_4_Dev2Dev. Offer expires
February 28th, so secure your free ArcSight Logger TODAY!
http://p.sf.net/sfu/arcsight-sfd2d
_______________________________________________
OpenBabel-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
