Hello everybody, I just started using openbabel, so sorry if it's just a misunderstanding on my part.
I'm trying to make a python script which finds the rotatable bonds of a molecule and "breaks" the molecule in these parts (something like the Rosetta exercise http://ctr.wikia.com/wiki/Break_rotatable_bonds_and_report_the_fragments). So, I read the molecule from a xyz to an OBMol object and found the rotatable bonds, but when I try to use anything from a OBRotor object I'm warned of a memory leak: swig/python detected a memory leak of type 'std::vector< OpenBabel::OBRotor *,std::allocator< OpenBabel::OBRotor * > >::iterator *', no destructor found. My code is something like (here I'm just using the Size method of the OBRotor class): rbonds = openbabel.OBRotorList() rbonds.Setup(mol) rotor = rbonds.BeginRotor(rbonds.BeginRotors()) for i in range(rbonds.Size()): print rotor.Size() rotor = rbonds.NextRotor(rbonds.BeginRotors()) Am I doing something wrong or is this a bug? Thanks, Henrique
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