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  from rdkit import Chem 
 7  from rdkit import six 
 8  from rdkit.VLib.Supply import SupplyNode 
 9   
10   
11 -class SDSupplyNode(SupplyNode):
12 """ SD supplier 13 14 Sample Usage: 15 >>> import os 16 >>> from rdkit import RDConfig 17 >>> fileN = os.path.join(RDConfig.RDCodeDir,'VLib','NodeLib',\ 18 'test_data','NCI_aids.10.sdf') 19 >>> suppl = SDSupplyNode(fileN) 20 >>> ms = [x for x in suppl] 21 >>> len(ms) 22 10 23 >>> ms[0].GetProp("_Name") 24 '48' 25 >>> ms[1].GetProp("_Name") 26 '78' 27 >>> suppl.reset() 28 >>> suppl.next().GetProp("_Name") 29 '48' 30 >>> suppl.next().GetProp("_Name") 31 '78' 32 33 """ 34
35 - def __init__(self, fileName, **kwargs):
36 SupplyNode.__init__(self, **kwargs) 37 self._fileName = fileName 38 self._supplier = Chem.SDMolSupplier(self._fileName)
39
40 - def reset(self):
41 SupplyNode.reset(self) 42 self._supplier.reset()
43
44 - def next(self):
45 """ 46 47 """ 48 return next(self._supplier)
49 50 51 if six.PY3: 52 SDSupplyNode.__next__ = SDSupplyNode.next 53 54 55 # ------------------------------------ 56 # 57 # doctest boilerplate 58 #
59 -def _runDoctests(verbose=None): # pragma: nocover
60 import sys 61 import doctest 62 failed, _ = doctest.testmod(optionflags=doctest.ELLIPSIS, verbose=verbose) 63 sys.exit(failed) 64 65 66 if __name__ == '__main__': # pragma: nocover 67 _runDoctests() 68