type DupeFilter
source code
object --+
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Node.VLibNode --+
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Filter.FilterNode --+
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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'
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Inherited from Filter.FilterNode :
Negate ,
SetNegate ,
__next__ ,
next
Inherited from Node.VLibNode :
AddChild ,
AddParent ,
Destroy ,
GetChildren ,
GetParents ,
RemoveChild ,
RemoveParent ,
__iter__
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