rdkit.Chem.rdmolfiles.SmilesWriter

Package rdkit :: Package Chem :: Module rdmolfiles :: Class SmilesWriter |
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# Class SmilesWriter

     object --+
              |
    ??.instance --+
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                 SmilesWriter

    A class for writing molecules to text files.

Instance Methods | [hide private]
NumMols(...) NumMols( (SmilesWriter)arg1) -> int : Returns the number of molecules written so far. |
SetProps(...) SetProps( (SmilesWriter)arg1, (AtomPairsParameters)arg2) -> None : Sets the properties to be written to the output file |
__init__(...) __init__( (object)arg1, (str)fileName [, (str)delimiter=' ' [, (str)nameHeader='Name' [, (bool)includeHeader=True [, (bool)isomericSmiles=False [, (bool)kekuleSmiles=False]]]]]) -> None : Constructor. |
__reduce__(...) helper for pickle |
flush(...) flush( (SmilesWriter)arg1) -> None : Flushes the output file (forces the disk file to be updated). |
write(...) write( (SmilesWriter)self, (Mol)mol [, (int)confId=-1]) -> None : Writes a molecule to the output file. |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__str__`

Class Variables | [hide private]
| __instance_size__ = `48`

Properties | [hide private]
Inherited from `object`: `__class__`

Method Details | [hide private]

### NumMols(...) |
    NumMols( (SmilesWriter)arg1) -> int :
        Returns the number of molecules written so far.

        C++ signature :
            unsigned int NumMols(RDKit::SmilesWriter {lvalue})

### SetProps(...) |
    SetProps( (SmilesWriter)arg1, (AtomPairsParameters)arg2) -> None :
        Sets the properties to be written to the output file

          ARGUMENTS:

            - props: a list or tuple of property names

        C++ signature :
            void SetProps(RDKit::SmilesWriter {lvalue},boost::python::api::object)

### __init__(...) (Constructor) |
    __init__( (object)arg1, (str)fileName [, (str)delimiter=' ' [, (str)nameHeader='Name' [, (bool)includeHeader=True [, (bool)isomericSmiles=False [, (bool)kekuleSmiles=False]]]]]) -> None :
        Constructor.

           ARGUMENTS:

             - fileName: name of the output file.
             - delimiter: (optional) delimiter to be used to separate entries on each line.
             - nameHeader: (optional) text to use for the name column in the header line.
                           If this is blank, names will not be dumped.
             - includeHeader: (optional) toggles inclusion of a header line in the output file.
             - isomericSmiles: (optional) toggles output of isomeric smiles (includes stereochem information).
             - includeHeader: (optional) toggles output of kekule smiles (no aromatic bonds for molecules that have been kekulized).

        C++ signature :
            void __init__(_object*,std::string [,std::string=' ' [,std::string='Name' [,bool=True [,bool=False [,bool=False]]]]])
Overrides: object.__init__

### __reduce__(...) |
    helper for pickle
Overrides: object.__reduce__ (inherited documentation)

### flush(...) |
    flush( (SmilesWriter)arg1) -> None :
        Flushes the output file (forces the disk file to be updated).

        C++ signature :
            void flush(RDKit::SmilesWriter {lvalue})

### write(...) |
    write( (SmilesWriter)self, (Mol)mol [, (int)confId=-1]) -> None :
        Writes a molecule to the output file.

          ARGUMENTS:

            - mol: the Mol to be written
            - confId: (optional) ignored

        C++ signature :
            void write(RDKit::SmilesWriter {lvalue},RDKit::ROMol {lvalue} [,int=-1])