Copying the example verbatim from the documentation (section 3.5 working
with 3d molecules) doesn't work:
>>> from rdkit import Chem
>>> from rdkit.Chem import AllChem
>>> m = Chem.MolFromSmiles('C1CCC1OC')
>>> m2 = Chem.AddHs(m)
>>> m
<rdkit.Chem.rdchem.Mol object at 0x1f02bb0>
>>> m2
<rdkit.Chem.rdchem.Mol object at 0x1f021a0>
>>> AllChem.UFFOptimizeMolecule(m2)
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
ValueError: Bad Conformer Id
Any ideas why?
>>> from rdkit import rdBase
>>> rdBase._version()
'$Id: RDBase.cpp 1528 2010-09-26 17:04:37Z glandrum $'
Cheers
JP
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