On 13 November 2011 23:24, Rajarshi Guha <rajarshi.g...@gmail.com> wrote:
> I don't think it's too difficult. The SMARTS parser generates a parse
> tree. I suppose walking it and removing the variable portions isn't
> too difficult. It would be important to take into account the OR and
> AND operators, which would mean that some constant patterns could not
> be converted to a single fingerprint.
>
> On Sun, Nov 13, 2011 at 4:11 PM, Jonathan Alvarsson
> <jonathan.alvars...@gmail.com> wrote:
> > Rajarshi Guha:
> >> There isn't a good way to do pre-screening with SMARTS queries. One
> >> possibility is to pull out the "constant" portion of the SMARTS query
> >> and use that in a fingerprint pre-screen. Take a look at
> >> http://www.daylight.com/meetings/emug00/Sayle/substruct.html for some
> >> other ideas on this
> >
> > I have been thinking about taht. How difficult is it actually to do?
> > Is it pretty straight forward to extract the "constant" part?
> >
>
More or less similar to what we do in Ambit (paper [1] ,code [2] ) and
apply in the online substructure search
http://apps.ideaconsult.net:8080/ambit2/query/smarts .
Regards,
Nina
[1] http://onlinelibrary.wiley.com/doi/10.1002/minf.201100028/abstract
[2] http://ambit.sourceforge.net/AMBIT2-LIBS/ambit2-smarts/index.html AMBIT
Smarts
The code is
> > --
> > // Jonathan
> >
>
>
>
> --
> Rajarshi Guha
> NIH Chemical Genomics Center
>
>
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