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