Package rdkit :: Package VLib :: Package NodeLib :: Module SmilesDupeFilter :: Class DupeFilter
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Class DupeFilter

source code

   object --+        
            |        
Node.VLibNode --+    
                |    
Filter.FilterNode --+
                    |
                   DupeFilter

canonical-smiles based duplicate filter

Assumptions:

  - inputs are molecules


Sample Usage:
  >>> from rdkit.VLib.NodeLib.SDSupply import SDSupplyNode
  >>> fileN = os.path.join(RDConfig.RDCodeDir,'VLib','NodeLib',                             'test_data','NCI_aids.10.sdf')
  >>> suppl = SDSupplyNode(fileN)
  >>> filt = DupeFilter()
  >>> filt.AddParent(suppl)
  >>> ms = [x for x in filt]
  >>> len(ms)
  10
  >>> ms[0].GetProp("_Name")
  '48'
  >>> ms[1].GetProp("_Name")
  '78'
  >>> filt.reset()
  >>> filt.next().GetProp("_Name")
  '48'

Instance Methods [hide private]
 
__init__(self, **kwargs)
x.__init__(...) initializes x; see help(type(x)) for signature
source code
 
reset(self)
resets our iteration state
source code
 
filter(self, cmpd) source code

Inherited from Filter.FilterNode: Negate, SetNegate, __next__, next

Inherited from Node.VLibNode: AddChild, AddParent, Destroy, GetChildren, GetParents, RemoveChild, RemoveParent, __iter__

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self, **kwargs)
(Constructor)

source code 
x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__
(inherited documentation)

reset(self)

source code 
resets our iteration state

    

Overrides: Node.VLibNode.reset
(inherited documentation)