Re: [Scaffoldhunter-users] rules and fused rings

[<nl...@us...>]

Hi Nicolas,

unfortunately this is not possible. Whenever the custom rules are not 
sufficient to determine a unique parent scaffold, a tie-break rule is applied. 
This is repeated until a scaffold with a single ring is obtained. In general, 
all scaffold with the same number of rings have the same depth in the scaffold 
tree.

However, it should be possible to define a set of rules such that fused rings 
are preserved until no other rings can be removed.


Regards,
  Nils





On Thursday 28 July 2016 11:57:54 nic...@in... wrote:
> Hello,
> 
> I use scaffold hunter for a few days and despite some difficulties for
> using it I think it is a great tool for scaffold generations and tree
> visualization.
> 
> I read the manual and also took a look of the related articles but I
> have some issues to use the ruleset management. Basically, when I
> generate the tree, I would like not to split "fused rings".
> 
> As an example, in J. Chem. Inf. Model., 2007, 47 (1), pp 47–58, in
> scheme 18, I would like the molecules with the "fused rings" to be the
> smallest scaffolds. Could tell me how to perform?
> 
> Thank you for any help.
> 
> 
> Regards,
> 
> Nicolas
> 
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