Sorry if this is a simple question, but I am having trouble returning the molecule attributes when I pickle and unpickle a molecule. The simplest example I can come up with is: import cPickle as pickle from rdkit import Chem >>> m = MolFromSmiles( 'c1ccccc1' ) >>> m.SetProp( '_Name', 'benzene' ) >>> p = pickle.dumps( m ) >>> m2 = pickle.loads( p ) >>> Chem.MolToSmiles( m2 ) 'c1ccccc1' >>> m2.GetProp( '_Name' ) Traceback (most recent call last): File "<stdin>", line 1, in <module> KeyError: '_Name' >>> m.GetProp( '_Name' ) 'benzene' >>> I use the name when I am searching the SMILES to provide feedback as to what molecules hit the search. Loading the ASCII files of SMILES is slow. So I thought I would pickle the molecules. Is there something I am missing or a better way to associate a name with a molecule? Jon T. Swanson, Ph.D. ChemModeling, LLC Suite 101, 500 Huber Park Ct. Weldon Spring, MO 63304 (636) 329-0300 |
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