Hi there, (using RDKit 2011.09.01)
Any ideas why
molecule = Chem.MolFromSmiles('CCCC')
mol_h = AllChem.AddHs(molecule)
ff = AllChem.UFFGetMoleculeForceField(mol_h)
energy_value = str(ff.CalcEnergy())
print energy_value
Gives me:
Traceback (most recent call last):
File "./energy_test.py", line 8, in <module>
ff = AllChem.UFFGetMoleculeForceField(mol_h)
ValueError: Bad Conformer Id
There are no conformers in the molecule - so the default (implicit) confId
-1 should do the work no?
This code somehow works when I use suppliers...
Also, any ideas what the energy units returned from ff.CalcEnergy() are?
They must be in calories (not K/cal) as they are massive. Correct?
-
Jean-Paul Ebejer
Early Stage Researcher
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