ó a#nSc@smddlmZdejfd„ƒYZd„ZedkriddlZeƒ\ZZej eƒndS(iÿÿÿÿ(tChemt PropertyMolcBs8eZdZeZd„Zd„Zd„Zd„ZRS(s allows rdkit molecules to be pickled with their properties saved. >>> import cPickle >>> m = Chem.MolFromMolFile('test_data/benzene.mol') >>> m.GetProp('_Name') 'benzene.mol' by default pickling removes properties: >>> m2 = cPickle.loads(cPickle.dumps(m)) >>> m2.HasProp('_Name') 0 Property mols solve this: >>> pm = PropertyMol(m) >>> pm.GetProp('_Name') 'benzene.mol' >>> pm.SetProp('MyProp','foo') >>> pm.HasProp('MyProp') 1 >>> pm2 = cPickle.loads(cPickle.dumps(pm)) >>> Chem.MolToSmiles(pm2) 'c1ccccc1' >>> pm2.GetProp('_Name') 'benzene.mol' >>> pm2.HasProp('MyProp') 1 >>> pm2.GetProp('MyProp') 'foo' >>> pm2.HasProp('MissingProp') 0 Property mols are a bit more permissive about the types of property values: >>> pm.SetProp('IntVal',1) That wouldn't work with a standard mol: >>> m.SetProp('IntVal',1) Traceback (most recent call last): ... ArgumentError: Python argument types in Mol.SetProp(Mol, str, int) did not match C++ signature: ... but the Property mols still convert all values to strings before storing: >>> pm.GetProp('IntVal') '1' This is a test for sf.net issue 2880943: make sure properties end up in SD files: >>> import tempfile,os >>> fn = tempfile.mktemp('.sdf') >>> w = Chem.SDWriter(fn) >>> w.write(pm) >>> w=None >>> txt = file(fn,'r').read() >>> '' in txt True >>> try: ... os.unlink(fn) ... except: ... pass The next level of that bug: does writing a *depickled* propertymol to an SD file include properties: >>> fn = tempfile.mktemp('.sdf') >>> w = Chem.SDWriter(fn) >>> pm = cPickle.loads(cPickle.dumps(pm)) >>> w.write(pm) >>> w=None >>> txt = file(fn,'r').read() >>> '' in txt True >>> try: ... os.unlink(fn) ... except: ... pass cCsct|tjƒsdStjj||ƒx3|jdtƒD]}|j||j|ƒƒq<WdS(NtincludePrivate(t isinstanceRtMolt__init__t GetPropNamestTruetSetProptGetProp(tselftmoltpn((sX/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/PropertyMol.pyR[s cCs tjj||t|ƒƒdS(N(RRRtstr(R tnmtval((sX/public2/ftp/pub/ccp4/6.5/ccp4-6.5/lib/python2.7/site-packages/rdkit/Chem/PropertyMol.pyR`scCsNi}x-|jdtƒD]}|j|ƒ||s j