Re: [Scaffoldhunter-users] rules and fused rings

[<nic...@in...>]

Hi Nils,

Do you think it is possible or not? :)  Your last sentence let me think 
it is, but reading again the help of each existing rules I don't see 
how.

Regards,

Nicolas


On 02-08-2016 09:09, nl...@us... wrote:
> 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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