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Small fix

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This commit is contained in:
Patrick Fuller
2014-01-15 10:16:39 -06:00
parent e5ef11f521
commit 1612e84ef9
1 changed files with 6 additions and 5 deletions
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11
scripts/python/pybel.py
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@@ -103,7 +103,7 @@ _forcefields = _getplugins(ob.OBForceField.FindType, forcefields)
charges = [_x.lower() for _x in _getpluginnames("charges")]
"""A list of supported charge models"""
_charges = _getplugins(ob.OBChargeModel.FindType, forcefields)
_charges = _getplugins(ob.OBChargeModel.FindType, charges)
operations = _getpluginnames("ops")
"""A list of supported operations"""
@@ -513,10 +513,11 @@ class Molecule(object):
in the molecule in place.
"""
model = model.lower()
charge_model = ob.OBChargeModel_FindType(model)
if not charge_model:
raise NotImplementedError('Charge model "%s" does not exist.\n'
% model)
try:
charge_model = _charges[model]
except KeyError:
raise ValueError(
"%s is not a recognised Open Babel Charge Model type" % model)
success = charge_model.ComputeCharges(self.OBMol)
if not success:
raise Exception("Molecule failed to charge.")