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')