rdkit.VLib.NodeLib.SmilesOutput module¶
- class rdkit.VLib.NodeLib.SmilesOutput.OutputNode(dest=None, delim='\t', idField=None, **kwargs)¶
Bases:
OutputNode
dumps smiles output
Assumptions:
destination supports a write() method
inputs (parents) can be stepped through in lockstep
- Usage Example:
>>> smis = ['C1CCC1','C1CC1','C=O','NCC'] >>> mols = [Chem.MolFromSmiles(x) for x in smis] >>> from rdkit.VLib.Supply import SupplyNode >>> suppl = SupplyNode(contents=mols) >>> from io import StringIO >>> sio = StringIO() >>> node = OutputNode(dest=sio,delim=', ') >>> node.AddParent(suppl) >>> ms = [x for x in node] >>> len(ms) 4 >>> txt = sio.getvalue() >>> repr(txt) "'1, C1CCC1\\n2, C1CC1\\n3, C=O\\n4, CCN\\n'"
- reset()¶
resets our iteration state
- smilesOut(mol)¶