Package rdkit :: Package Chem :: Module rdmolfiles :: Class PDBWriter

class PDBWriter

 object --+    
          |    
??.instance --+
              |
             PDBWriter

A class for writing molecules to PDB files.

Instance Methods

[hide private]

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

__init__(...)
__init__( (AtomPairsParameters)arg1, (AtomPairsParameters)fileObj [, (int)flavor=0]) -> object :

__reduce__(...)

close(...)
close( (PDBWriter)arg1) -> None : Flushes the output file and closes it.

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

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

Inherited from unreachable.instance: __new__

Method Details

[hide private]

NumMols(...)


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

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

init(...)
(Constructor)


__init__( (AtomPairsParameters)arg1, (AtomPairsParameters)fileObj [, (int)flavor=0]) -> object :

    C++ signature :
        void* __init__(boost::python::api::object,boost::python::api::object {lvalue} [,unsigned int=0])

__init__( (object)arg1, (str)fileName [, (int)flavor=0]) -> None :
    Constructor.
    
       ARGUMENTS:
    
         - fileName: name of the output file. ('-' to write to stdout)
         - flavor: (optional) 
    
    

    C++ signature :
        void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,unsigned int=0])

Overrides: object.__init__

reduce(...)

Overrides: object.__reduce__: (inherited documentation)

close(...)


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

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

flush(...)


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

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

write(...)


write( (PDBWriter)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::PDBWriter {lvalue},RDKit::ROMol [,int=-1])