Hi Noel,
I am trying to create 3D sdf from smiles using python and openbabel
but I am having a bit of a snag:
obConversion = openbabel.OBConversion()
mol = openbabel.OBMol()
conv.SetInFormat("smi")
conv.ReadString(mol, "C(Cl)(=O)CCC(=O)Cl")
conv.SetOutFormat("sdf")
OBOp gen3d = OBOp.FindType("Gen3D")
gen3d.Do(mol)
obConversion.WriteFile(mol, 'Name.sdf')
Then I would also like to add the molecule name as property to the SDF
can this be done?
Thanks in advance
--
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distinti saluti/siong/duì yú/привет
Jurgens de Bruin
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