Re: [OpenBabel-Devel] MOE extensions to SMARTS

[Geoffrey H. <geo...@gm...>]

I'd suggest also asking Alex Clark, who was at MOE / CCG but is now independent.

http://molmatinf.com/company.html

Hope that helps,
-Geoff

> On May 8, 2015, at 8:50 AM, Matt Harvey <m.j...@ac...> wrote:
> 
> I've been looking at implementing the SMARTS-based decision tree scheme for pKa prediction outlined in 
> http://pubs.acs.org/doi/pdf/10.1021/ci8001815 <http://pubs.acs.org/doi/pdf/10.1021/ci8001815>
> It should be pretty straightforward, except that the MOE, rather than Daylight, SMARTS format is used. The unfamilar terms are:
> 
> * [i] - match any pi-bonding atom
> * [#G<n>] 
> * [#N]
> * [#X] - not H,C (?)
> * [q3] 
> 
> Barring [i], I can't find a clear definition of these. Unhelpfully, CCG don't seem to have public documention on the matter. Does anyone recognise these? 
> 
> Matt
> 
> -- 
> M J Harvey 
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