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Improved error messages of calccharges

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Patrick Fuller
2014-01-15 10:52:34 -06:00
parent 1612e84ef9
commit 668536d591
1 changed files with 3 additions and 1 deletions
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scripts/python/pybel.py
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@@ -520,7 +520,9 @@ class Molecule(object):
"%s is not a recognised Open Babel Charge Model type" % model) "%s is not a recognised Open Babel Charge Model type" % model)
success = charge_model.ComputeCharges(self.OBMol) success = charge_model.ComputeCharges(self.OBMol)
if not success: if not success:
raise Exception("Molecule failed to charge.") errors = ob.obErrorLog.GetMessagesOfLevel(ob.obError)
error = errors[-1] if errors else "Molecule failed to charge."
raise Exception(error)
return [atom.partialcharge for atom in self.atoms] return [atom.partialcharge for atom in self.atoms]
def write(self, format="smi", filename=None, overwrite=False, opt=None): def write(self, format="smi", filename=None, overwrite=False, opt=None):