Email the authors. On 8 May 2015 at 13:50, 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 > 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 | m.j.har...@acellera.com > Follow us on: twitter, linkedin, youtube. > Skypename: acellera > > ------------------------------------------------------------------------------ > One dashboard for servers and applications across Physical-Virtual-Cloud > Widest out-of-the-box monitoring support with 50+ applications > Performance metrics, stats and reports that give you Actionable Insights > Deep dive visibility with transaction tracing using APM Insight. > http://ad.doubleclick.net/ddm/clk/290420510;117567292;y > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel >
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