Re: [Cdk-user] pharmacophore searching

[sushil r. <ron...@gm...>]

Dear Rajarshi,

This is a fantastic achievement.
I will test the code and will send you some result.


Cheers







On 10/6/07, Rajarshi Guha <rg...@in...> wrote:
>
> I've put up a small standalone application that lets you search a
> collection of molecules in SD format (single or multi-conformer) for
> a pharmacophore query. The query is defined in an XML document
> (example at http://cheminfo.informatics.indiana.edu/~rguha/code/java/
> pcore.xml)
>
> It's not the fastest thing around - some optimizations are in the
> works, but it searches ~ 950 molecules (comprising ~64000 conformers)
> in 3 minutes with a simple pharmacophore definition (2 groups and 1
> distance constraint)
>
> See http://cheminfo.informatics.indiana.edu/~rguha/code/java/#pcore
>
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sushil ronghe
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