Re: [OpenBabel-Devel] MOE extensions to SMARTS

Thanks Geoff, very useful! Matt On 9 May 2015 22:43, "Geoffrey Hutchison" wrote: > 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 > > I think that gives everything except "q3

Re: [OpenBabel-Devel] MOE extensions to SMARTS

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 I think that gives everything except "q3" but perhaps that's more obvious from Crippe

Re: [OpenBabel-Devel] MOE extensions to SMARTS

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 wrote: > > I've been looking at implementing the SMARTS-based decision tree scheme for > pKa prediction outlined

Re: [OpenBabel-Devel] MOE extensions to SMARTS

Email the authors. On 8 May 2015 at 13:50, Matt Harvey 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, rath

[OpenBabel-Devel] MOE extensions to SMARTS

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] - mat