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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