Hi,
There are two problems here:
The warning is telling you that you've included inconsistent information
about the product in the product specification. It's a good idea to just
use dummies or plain atoms in the products and not include extra info in
the products unless you really intend to. For example, you could rewrite
your reaction SMARTS as:
"[CH2,CH3:8][OH:9].[O:1]=[O:2]>>[O:1][O:2].[C:8](=[O:9]"
or
"[CH2,CH3:8][OH:9].[O:1]=[O:2]>>[O:1][O:2].[*:8](=[O:9]"
and get correct results.
The second problem is the order in which you provide the reactants to
rxn.RunReactants(). The first reactant in the list passed to RunReactants()
corresponds to the first reactant in the reaction, the second to the second
reactant, etc. So when you rewrite your reaction to expect oxygen as the
first reactant, you need to also make sure that oxygen is passed in as the
second reactant.
-greg
On Mon, Apr 11, 2016 at 11:38 AM, 吴玲 <[email protected]> wrote:
> *hi Greg,*
>
> *when I use the AllChem.ReactionFromSmarts and the RunReactants predict a
> reaction,just like below:*
>
> input transformation -
> *"[CH2,CH3:8][OH:9].[O:1]=[O:2]>>[OH:1][OH:2].[CH2,CH3:8](=[O:9]"*,
> input reactants- reactants1 = *['CO','CCO','CC(C)O','COC','c1ccccc1O',]*
> reactants2= *['O=O']*
> output product-
> CO.O=O>>OO.C=O.OO.C=O
> CCO.O=O>>OO.C[CH2]=O.OO.C[CH2]=O
> CC(C)O.O=O>>
> COC.O=O>>
> c1ccccc1O.O=O>>
> *the result is correct ! but if I change the order,write the
> above-mentioned transformations as
> "[O:1]=[O:2].[CH2,CH3:8][OH:9]>>[OH:1][OH:2].[CH2,CH3:8](=[O:9])", there is
> no result output,and warning that atom 0 in product 1 has multiple H count
> specifications , what's the cause of this?*
> output:
> CO.O=O>>
> CCO.O=O>>
> CC(C)O.O=O>>
> COC.O=O>>
> c1ccccc1O.O=O>>
>
> best wishes,
>
> monica
>
>
>
>
>
>
>
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