Re: [Scaffoldhunter-users] query

[Prateek G. <pra...@gm...>]

hi,
I also used the 2.2 version of the scaffolhunter software.I came across
multiple differences between the 1.7 to 2.2 version.
I understood my previous doubts after using the software more thoroughly.
But I want to what exactly is meant by
"calculation of fingerprints for effective filtering as well as a subgraph
isomorphism algorithm for validation, but lacks integration in the current
filtering framework" .
What are the discrepancies that are targetted.
Apart from this the Jchempaint integration as structure editor is fairly
understood.


On Wed, Apr 24, 2013 at 10:39 PM, Prateek Gupta <pra...@gm...
> wrote:

> hi,
> sorry for the inconvinience for my last post not on the mailing list.
> By my last post I was trying to convey that which I have understood and to
> seek your opinion.
> I used the version 1.7 because it was pointed out in a previous mail.I
> will install the 2.x version soon.
> I have read the CT-index research paper and what i have learnt uptil now.
> By the subset reason I was trying to convey about the degree of
> fingerprint matching of the features of the query pattern with the features
> of the database graph pattern.Those that were positive in the test were
> used for the isomorphism procedure and discarding the rest.
> This is the string matching algorithm that is being used in the formal
> definition of certificate matching?
>
> So I aim to know what exactly does the fragment z value that is currently
> limited to 0-6 accounts for in the filter rules  .Is it the number of
> features to be taken into account while filtering or the number of atoms
> that must be possessed in the drug compound , of the query atom that filter
> mechanism is  considering or is it related to the fingerprinting bit array?
>
> Also does this project idea aims to integrate the JChemPaint as the new
> editor over the current structure editor being used.
>
> Regards,
> Prateek
>
>