Re: [Rdkit-discuss] Create an asymmetric carbon.

Hi Paolo, the SetChiralTag() function is exactly what I missed. Many thanks for your help, Best regards, Jean-Marc Le 26/05/2021 à 18:21, Paolo Tosco a écrit : Hi Jean-Marc, You can use Chem.Atom.SetChiralTag(): from rdkit import Chem from rdkit.Chem.Draw import IPythonConsole

Re: [Rdkit-discuss] Create an asymmetric carbon.

Hi Jean-Marc, You can use Chem.Atom.SetChiralTag(): from rdkit import Chem from rdkit.Chem.Draw import IPythonConsole IPythonConsole.drawOptions.addAtomIndices = True IPythonConsole.ipython_useSVG=True m = Chem.AddHs(Chem.MolFromSmiles('CCO')) m [image: image.png] a = m.GetAtomWithIdx(6)

[Rdkit-discuss] Create an asymmetric carbon.

Dear all, starting from ethanol with added Hs: >>> m = Chem.AddHs(Chem.MolFromSmiles('CCO')) the C atom of the CH2  group is indexed by "1" and is bound to H atoms indexed "6" and "7". Replacing the H atom indexed "6" by a deuterium atom >>> a = m.GetAtomWithIdx(6) >>> a.SetIsotope(2)