Hi,
in the following I want to replace a group of atoms with a label. It
seems, however, that the atom
order in the query pattern determines the product molecule. In the
first case I get the label atom connected to ethyl while in the second
I get two fragments.
mol = Chem.MolFromSmiles('CC[13C]([13C])[13C]Br')
# these patterns are the same but differ in the order of atoms
patt1 = Chem.MolFromSmarts('[13C]([13C])[13C]Br')
patt2 = Chem.MolFromSmarts('Br[13C][13C][13C]')
repl = Chem.MolFromSmarts('[Au]')
# labelled ethyl
product1 = Chem.ReplaceSubstructs(mol, patt1, repl,
replacementConnectionPoint=0)[0]
# two fragments
product2 = Chem.ReplaceSubstructs(mol, patt2, repl,
replacementConnectionPoint=0)[0]
How do I fix this? I am interested in the first result.
Many thanks,
Hannes.
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