I have a better answer. It seems like Tim Vandermeersch already got these in
his draft of an OpenSMARTS specification:
http://moldb.net/opensmarts/extensions.html
<http://moldb.net/opensmarts/extensions.html>
I think that gives everything except "q3" but perhaps that's more obvious from
Crippen's article?
-Geoff
> On May 8, 2015, at 8:50 AM, Matt Harvey <m.j.har...@acellera.com> wrote:
>
> Hi,
>
> Hi,
>
> 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
> CTO
> Acellera Ltd.
> London, Barcelona.
> www.acellera.com <http://www.acellera.com/> | m.j.har...@acellera.com
> <mailto:m.j.har...@acellera.com>
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