rdkit.VLib.NodeLib.SmilesDupeFilter module

class rdkit.VLib.NodeLib.SmilesDupeFilter.DupeFilter(**kwargs)

Bases: FilterNode

canonical-smiles based duplicate filter

Assumptions:

• inputs are molecules

Sample Usage:

>>> import os
>>> from rdkit import RDConfig
>>> 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'

filter(cmpd)

reset()

resets our iteration state