Package rdkit :: Package Chem :: Module rdmolfiles :: Class SmilesWriter
[hide private]
[frames] | no frames]

Class SmilesWriter

 object --+    
          |    
??.instance --+
              |
             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__( (AtomPairsParameters)arg1, (AtomPairsParameters)fileObj [, (str)delimiter=' ' [, (str)nameHeader='Name' [, (bool)includeHeader=True [, (bool)isomericSmiles=False [, (bool)kekuleSmiles=False]]]]]) -> object :
 
__reduce__(...)
helper for pickle
 
close(...)
close( (SmilesWriter)arg1) -> None : Flushes the output file and closes it.
 
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__, __format__, __getattribute__, __hash__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

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__( (AtomPairsParameters)arg1, (AtomPairsParameters)fileObj [, (str)delimiter=' ' [, (str)nameHeader='Name' [, (bool)includeHeader=True [, (bool)isomericSmiles=False [, (bool)kekuleSmiles=False]]]]]) -> object :

    C++ signature :
        void* __init__(boost::python::api::object,boost::python::api::object {lvalue} [,std::string=' ' [,std::string='Name' [,bool=True [,bool=False [,bool=False]]]]])

__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. ('-' to write to stdout)
         - 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 included in the output.
         - includeHeader: (optional) toggles inclusion of a header line in the output file.
         - isomericSmiles: (optional) toggles output of isomeric smiles (includes stereochem information).
         - kekuleSmiles: (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)

close(...)

 

close( (SmilesWriter)arg1) -> None :
    Flushes the output file and closes it. The Writer cannot be used after this.
    
    

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

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 [,int=-1])