obconversion_readstring.py

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obconversion_readstring.py

Reading a smiles string in python.

    import openbabel as ob

    # Initialize the OBConversion object
    conv = ob.OBConversion()
    if not conv.SetInFormat('smi'):
      print 'could not find smiles format'

    # Read the smiles string
    mol = ob.OBMol()
    if not conv.ReadString(mol, 'CCCC'):
      print 'could not read the smiles string'

    # ... Use OBMol object ...

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