Re: [OpenBabel-Devel] Fragmentation

[Gert T. <ger...@si...>]

Hi Elliot,

If you plan to code yourself, I guess the best starting point is to  
look at the code for fingerprints, type FP2. Within fingerprint2 there  
is a recursive method getFragments to retrieve fragments up to a given  
maximum length.

Gert



On Dec 22, 2010, at 7:34 PM, erapp wrote:

>
> Craig,
>
> Previously, an off-the-shelf product had been used to create these
> fragments.  As I try to recreate that fragmentation process, I am  
> tasked
> with basically creating any fragment imaginable of a given length.   
> I don't
> try to break at a ring or any specific bond, rather it really  
> becomes a tree
> problem.  I need to find every possible tree fragment that is unique.
>
> Thanks!
>
> Elliot
>
>
> -- 
> View this message in context: http://forums.openbabel.org/Fragmentation-tp3159761p3161054.html
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Gert Thijs

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