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From: Nina J. <jel...@gm...> - 2017-03-11 05:03:15
|
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 > |
|
From: Yannick .D. <y.d...@gm...> - 2017-03-10 21:19:30
|
On Wed, Feb 15, 2017 at 2:29 PM, 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 > > 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. > > 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 > |