Package rdkit :: Package Chem :: Module rdmolfiles :: Class SDWriter
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Class SDWriter

 object --+    
          |    
??.instance --+
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             SDWriter

A class for writing molecules to SD files.

Usage examples:

  1) writing to a named file:
     >>> writer = SDWriter('out.sdf')
     >>> for mol in list_of_mols:
     ...    writer.write(mol)

  2) writing to a file-like object: 
     >>> import gzip
     >>> outf=gzip.open('out.sdf.gz','w+')
     >>> writer = SDWriter(outf)
     >>> for mol in list_of_mols:
      ...   writer.write(mol)
     >>> writer.close()
     >>> outf.close()

By default all non-private molecular properties are written to the SD file.
This can be changed using the SetProps method:
     >>> writer = SDWriter('out.sdf')
     >>> writer.SetProps(['prop1','prop2'])

Instance Methods [hide private]
 
NumMols(...)
NumMols( (SDWriter)arg1) -> int : Returns the number of molecules written so far.
 
SetProps(...)
SetProps( (SDWriter)arg1, (AtomPairsParameters)arg2) -> None : Sets the properties to be written to the output file
 
__init__(...)
__init__( (AtomPairsParameters)arg1, (AtomPairsParameters)arg2) -> object :
 
__reduce__(...)
helper for pickle
 
close(...)
close( (SDWriter)arg1) -> None : Flushes the output file and closes it.
 
flush(...)
flush( (SDWriter)arg1) -> None : Flushes the output file (forces the disk file to be updated).
 
write(...)
write( (SDWriter)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( (SDWriter)arg1) -> int :
    Returns the number of molecules written so far.
    
    

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

SetProps(...)

 

SetProps( (SDWriter)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::SDWriter {lvalue},boost::python::api::object)

__init__(...)
(Constructor)

 

__init__( (AtomPairsParameters)arg1, (AtomPairsParameters)arg2) -> object :

    C++ signature :
        void* __init__(boost::python::api::object,boost::python::api::object {lvalue})

__init__( (object)arg1, (str)fileName) -> None :
    Constructor.
    
       If a string argument is provided, it will be treated as the name of the output file.
       If a file-like object is provided, output will be sent there.
    
    

    C++ signature :
        void __init__(_object*,std::string)

Overrides: object.__init__

__reduce__(...)

 
helper for pickle

Overrides: object.__reduce__
(inherited documentation)

close(...)

 

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

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

flush(...)

 

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

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

write(...)

 

write( (SDWriter)self, (Mol)mol [, (int)confId=-1]) -> None :
    Writes a molecule to the output file.
    
      ARGUMENTS:
    
        - mol: the Mol to be written
        - confId: (optional) ID of the conformation to write
    
    

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