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
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
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
