rdkit.Chem.rdmolfiles.PDBWriter

Package rdkit :: Package Chem :: Module rdmolfiles :: Class PDBWriter |
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# 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__(...) helper for pickle |
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__` 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( (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__(...) |
    helper for pickle
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])