Re: [Ambit-users] Comparing wo reactions

Hi Yannick,



On 15 February 2017 at 23:29, Yannick .Djoumbou <y.d...@gm...>
wrote:

> Hi all,
>
> I have a question in regard to SMIRKS. Using AMBIT, is it possible to
>
> 1) take a generic SMIRKS, and a substrate/Product pair and determine is
> the product can be generated from the substrate using the SMIRKS
>

You could just apply the reaction to the substrate, and check if the
products match (by InChI, SMILES, etc)

>
> 2) take 2 SMIRKS for generic reactions and see if they have a parent child
> relation. For instance "aliphatic hydroxylation" would be an instance of
> "hydroxylation". This would be the equivalent of a substructure search for
> chemical reactions.
>

I'm not aware of a generic way to do this. Eventually  Nick may have
 suggestions.

Regards,
Nina

>
> If any of these tasks is possible with AMBIT, what tools can help perform
> those? If not, may be I would have to compare the reactants of one reaction
> to that of the other, as well as their products, etc... Is there another
> tool you are aware of that could help in this regard?
>
> Thank you for your help.
>
>
> Regards,
>
> Yannick
>