Hi Robert
> Is there a way to generate a library
> of fragments of a molecule where want particular bond is not allowed to
> be broken.
>
> so C=O not to be broken so from C-C-C=O
>
> C-C-C=O
>
> C=O
>
> C-C=O
>
In CDK there are different reaction class for generating fragments. Each
reaction has a active center. That means that the method search if the
compound has a specific sub-structure.
If I understood you right What you need is only that the active center is C-C
So for this compound C-C-C=O will generated
C-C-C=O |=> C + C-C=O
C-C-C=O |=> C-C + C=O
If you have interest in this we can create a method will give you the set of
fragments.
---
Miguel Rojas Cherto
Cologne University BioInformatics Center
Zülpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7428 Fax: +49(0)221-470-7786
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