diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py index 6fe74c9ed3..4824f4331e 100644 --- a/rmgpy/rmg/input.py +++ b/rmgpy/rmg/input.py @@ -92,9 +92,12 @@ def database( def species(label, structure, reactive=True): logging.debug('Found {0} species "{1}" ({2})'.format('reactive' if reactive else 'nonreactive', label, structure.toSMILES())) spec, isNew = rmg.reactionModel.makeNewSpecies(structure, label=label, reactive=reactive) - assert isNew, "Species {0} is a duplicate of {1}. Species in input file must be unique".format(label,spec.label) - rmg.initialSpecies.append(spec) - speciesDict[label] = spec + #assert isNew, "Species {0} is a duplicate of {1}. Species in input file must be unique".format(label,spec.label) + if isNew: + rmg.initialSpecies.append(spec) + speciesDict[label] = spec + else: + logging.info("Species {0} is a duplicate of {1}. Avoid it and continue calculation ...".format(label,spec.label)) def SMARTS(string): return Molecule().fromSMARTS(string)