Package rdkit :: Package VLib :: Package NodeLib :: Module SDSupply
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Source Code for Module rdkit.VLib.NodeLib.SDSupply

 1  #  $Id$ 
 2  # 
 3  #  Copyright (C) 2003 Rational Discovery LLC 
 4  #     All Rights Reserved 
 5  # 
 6  import sys,os.path 
 7  from rdkit import RDConfig 
 8  from rdkit.VLib.Supply import SupplyNode 
 9  from rdkit import Chem 
10   
11 -class SDSupplyNode(SupplyNode):
12 """ SD supplier 13 14 Sample Usage: 15 >>> fileN = os.path.join(RDConfig.RDCodeDir,'VLib','NodeLib',\ 16 'test_data','NCI_aids.10.sdf') 17 >>> suppl = SDSupplyNode(fileN) 18 >>> ms = [x for x in suppl] 19 >>> len(ms) 20 10 21 >>> ms[0].GetProp("_Name") 22 '48' 23 >>> ms[1].GetProp("_Name") 24 '78' 25 >>> suppl.reset() 26 >>> suppl.next().GetProp("_Name") 27 '48' 28 >>> suppl.next().GetProp("_Name") 29 '78' 30 31 32 """
33 - def __init__(self,fileName,**kwargs):
34 SupplyNode.__init__(self,**kwargs) 35 self._fileName = fileName 36 self._supplier = Chem.SDMolSupplier(self._fileName)
37
38 - def reset(self):
39 SupplyNode.reset(self) 40 self._supplier.reset()
41 - def next(self):
42 """ 43 44 """ 45 return self._supplier.next()
46 47 48 #------------------------------------ 49 # 50 # doctest boilerplate 51 #
52 -def _test():
53 import doctest,sys 54 return doctest.testmod(sys.modules["__main__"])
55 56 57 if __name__ == '__main__': 58 import sys 59 failed,tried = _test() 60 sys.exit(failed) 61