Brian, Please send RDKit-related questions to the rdkit-discuss mailing list.
On Mon, Sep 27, 2010 at 6:01 AM, Brian Watkins <[email protected]> wrote: > >>>>x = SD[0] >>>> import cPickle >>>> pkl = cPickle.dumps(x) >>>> mol = cPickle.loads(pkl) >>>> x.GetProp('Name') > 'Genistein' >>>> mol.GetProp('Name') > Traceback (most recent call last): > File "<pyshell#16>", line 1, in <module> > mol.GetProp('Name') > KeyError: 'Name' > > Why doesn't the un-pickled version(mol) return the name of the compound? The RDKit pickle format does not preserve molecular properties. If you would like to pickle the properties along with a molecule, you can use the PropertyMol class: http://www.rdkit.org/Python_Docs/rdkit.Chem.PropertyMol.PropertyMol-class.html Best Regards, -greg ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
