The following code returns ‘CC’, i.e. the COC molecule is removed. I had a look
at the documentation for RunReactants and do not see a way to change this.
Is there any way to get the code to return ‘COC.CC’?
Thanks, Jan
mol = Chem.MolFromSmiles('COC.C=C')
rxn_smarts = '[C:1]=[C:2]>>[*:1][*:2]'
rxn = AllChem.ReactionFromSmarts(rxn_smarts)
ps = rxn.RunReactants((mol,))
new_mol = ps[0][0]
print Chem.MolToSmiles(new_mol)
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