Hi Brian,
Thanks a lot for the response.
Regards,
On Fri, Jun 3, 2016 at 12:49 PM, Brian Kelley <fustiga...@gmail.com> wrote:
> The function you want is FindAllSubgraphsOfLengthMToN
>
>
> http://www.rdkit.org/Python_Docs/rdkit.Chem.rdmolops-module.html#FindAllSubgraphsOfLengthMToN
>
> This returns bond indices, to convert them into a molecule see
> Chem.PathToSubmol
>
> An example of use is here:
>
> https://sourceforge.net/p/rdkit/mailman/message/29977419/
>
> Once you have a molecule you can make a smarts pattern with MolToSmarts
> although this is probably not necessary as you probably want to make a
> canonical smiles for comparison purposes.
>
> ----
> Brian Kelley
>
> On Jun 3, 2016, at 2:37 PM, Yannick .Djoumbou <y.djoum...@gmail.com>
> wrote:
>
> Hi all,
>
> Recently started using RDKit and I am quite happy with all the functions
> it provides. Thanks for contributing to the development of such a great
> tool.
>
> I have two distinct sets of compounds, one active and another is
> inactive, and I am trying to get a list of fragments (branched, unbranched,
> cyclic, acyclic) represented as SMARTS, that can help distinguish elements
> from those two sets.
>
> 1) First, given a compound x, is there a method that could return all the
> possible fragments from (lets ay from a min length to a max length) *as
> SMARTS *?
>
> 2) Is there a function that takes a set of compounds and returns a list of
> patterns with their distribution across the set?
>
> 2) Cold you suggest a good method to approach this problem I presented
> earlier using RDKit?
>
>
> Thank you for your consideration.
>
> Regards,
>
>
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