On 14 November 2011 15:33, Rajarshi Guha <rajarshi.g...@gmail.com> wrote:
> On Mon, Nov 14, 2011 at 1:19 AM, Nina Jeliazkova
> <jeliazkova.n...@gmail.com> wrote:
>
> > 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 .
>
> Does the Ambit parametrization expand out OR expressions, to generate
> multiple 'maximal chemical objects'? So that one owuld get 3
> fingerprints for [Cl,Br,F]CCCC, which would be or'd together to get
> the final query fingerprint?
>
>
There is code which converts a SMARTS object into a set of (possibly
disconnected) IAtomContainer objects and calculating a single fingerprint
over all of them.
Best regards,
Nina
--
> Rajarshi Guha
> NIH Chemical Genomics Center
>
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