The following code works fine with ethane (CC) but for propane (CCC) or
anything else I get the following error
ValueError: could not embed matrix
Any ideas or solutions would be appreciated
Best regards, Jan
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem.Pharm3D import EmbedLib
mol = Chem.MolFromSmiles("CCC")
mol = Chem.AddHs(mol)
bounds = AllChem.GetMoleculeBoundsMatrix(mol)
EmbedLib.EmbedMol(mol,bounds)
EmbedLib.OptimizeMol(mol, bounds)
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