Package rdkit :: 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 = SmartsMolFilter.SmartsFilter(patterns= [metals], c...
  salts = ['[Cl;H1&X1,-]', '[Na+]', '[O;H2,H1&-,X0&-2]']
  remover = SmartsRemover.SmartsRemover(patterns= salts)
  atsFilter = Filter.FilterNode(func= lambda x: x.GetNumAtoms() ...
  dupeFilter = SmilesDupeFilter.DupeFilter()
  io = StringIO.StringIO()
  output = SmilesOutput.OutputNode(dest= io, delim= ', ', idFiel...
  __package__ = 'rdkit.VLib.NodeLib'
  i = 6
  x = <rdkit.Chem.rdchem.Mol object at 0x7f79318c94b0>

Imports: RDConfig, Chem, os, Supply, Filter, StringIO, SDSupply, SmartsMolFilter, SmartsRemover, SmilesDupeFilter, SmilesOutput


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])

atsFilter

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

output

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