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
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CTO
Acellera Ltd.
London, Barcelona.
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