VLib.NodeLib.demo

Package VLib :: Package NodeLib :: Module demo |
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# Module demo

source code

Variables | [hide private]
| smis = ``[``'``CCOC``'``,` `'``CCO.Cl``'``,` `'``CC(=O)[O-].[Na+]``'``,` `'``CC[Cu]CC``'``,` `'``OCC``...``
| mols = `[Chem.MolFromSmiles(x) for x in smis]`
| supplier = `Supply.SupplyNode(contents= mols)`
| metals = ``'``[#21,#22,#23,#24,#25,#26,#27,#28,#29,#39,#40,#41,#42``...``
| smaFilter = `<VLib.NodeLib.SmartsMolFilter.SmartsFilter object `...``
| salts = ``[``'``[Cl;H1&X1,-]``'``,` `'``[Na+]``'``,` `'``[O;H2,H1&-,X0&-2]``'``]``
| remover = `<VLib.NodeLib.SmartsRemover.SmartsRemover object at `...``
| atsFilter = `Filter.FilterNode(func= lambda x: x.GetNumAtoms() `...``
| dupeFilter = `<VLib.NodeLib.SmilesDupeFilter.DupeFilter object `...``
| io = `StringIO.StringIO()`
| output = `<VLib.NodeLib.SmilesOutput.OutputNode object at 0x9d9`...``
| i = `6`
| x = `<Chem.rdchem.Mol object at 0x9d9d5dc>`

Variables Details | [hide private]

  ### smis Value:
      ['CCOC',
       'CCO.Cl',
       'CC(=O)[O-].[Na+]',
       'CC[Cu]CC',
       'OCC',
       'C[N+](C)(C)C.[Cl-]',
       '[Na+].[Cl-]']

  ### metals Value:
      '[#21,#22,#23,#24,#25,#26,#27,#28,#29,#39,#40,#41,#42,#43,#44,#45,#46,
      #47,#57,#58,#59,#60,#61,#62,#63,#64,#65,#66,#67,#68,#69,#70,#71,#72,#7
      3,#74,#75,#76,#77,#78,#79]'

  ### smaFilter Value:
      SmartsMolFilter.SmartsFilter(patterns= [metals], counts= [1])

  ### remover Value:
      SmartsRemover.SmartsRemover(patterns= salts)

  ### atsFilter Value:
      Filter.FilterNode(func= lambda x: x.GetNumAtoms() > 1)

  ### dupeFilter Value:
      SmilesDupeFilter.DupeFilter()

  ### output Value:
      SmilesOutput.OutputNode(dest= io, delim= ', ', idField= 'Name')