[Ambit-users] Comparing wo reactions

[Yannick .D. <y.d...@gm...>]

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