Re: [Cdk-devel] pharmacophore representation and matching now available

[Rajarshi G. <rg...@in...>]

On Jul 28, 2007, at 5:12 PM, Christoph Steinbeck wrote:

> Rajarshi,
>
> thanks. I think your posting did not receive the excitement that it
> deserved :-)
> The start of a pharmacophore package is as large a step for CDK as was
> the start of QSAR development.
> Although your question regarding incorporation into CDK got  
> unanswered,
> it seems that some things happened behind the scenes because the  
> code is
> already in SVN :-)

Yes I committed to SVN as it basically works - more general testing  
is dependent on the underlying SMARTS parsing, but if you give simple  
enough SMARTS (i.e., avoid recursive SMARTS) the code seems to work  
fine.

The next step would be to include angle constraints

> It would be absolutely great to see a small CDK News article with
> examples on how to use this package.

Certainly

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Rajarshi Guha  <rg...@in...>
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AIBOHPHOBIA - the fear of palindromes.