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 <[EMAIL PROTECTED]> 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
>
> -------------------------------------------------------------------
> Rajarshi Guha <[EMAIL PROTECTED]>
> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
> -------------------------------------------------------------------
> Q: What do you get when you cross a mosquito with a mountain climber?
> A: Nothing. You can't cross a vector with a scaler.
>
>
>
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