Hi Robert,
> Miguel getting close but for my molecule I am getting only 12 Reactions
> so I guess only 24 fragments generated ?
>
> IReactionSet has 12 reactions. I would like to generate all fragments
> with the bond 15-16 present (see my jpeg attached which I can state
> which bond to keep in all the fragments generated) which should give me
> 59 fragments with aromatic bonds not to be broken.
as you wanted I create a class (make a look at CleavageBondMultiReactionTest)
to obtain a multifragmentation. So from your Molecule object =
CCc1cccc(CC)c1N(COC)C(=O)CCl I get more fragments. But nevertheless I don't
obtain 59 but 62 fragments.
But I hope that this time will help you.
Cheers,
Miquel
---
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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