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. _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss