Hello all, I am trying to generate R and S from: CCC(C)(Cl)Br
Below is the code for making the smi to mol file. Can someone give me some
guidance to generate all sterochem possibilities?
The code would also need to work for 2 stereocenters such as:
RR, RS, SR, SS
or
RE, RZ, SE, SZ
etc.
Thanks!
Python Code:
from rdkit import Chem
from rdkit.Chem import AllChem
smi = "CCC(C)(Cl)Br"
uncharged_mol_1D = Chem.MolFromSmiles(smi)
uncharged_mol_1D = Chem.MolFromSmiles(smi)
uncharged_mol_3D = Chem.AddHs(uncharged_mol_1D)
AllChem.EmbedMolecule(uncharged_mol_3D)
AllChem.UFFOptimizeMolecule(uncharged_mol_3D)
Chem.MolToMolFile(uncharged_mol_3D, "./test.mol")
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