Chem.rdmolfiles.TDTWriter

Package Chem :: Module rdmolfiles :: Class TDTWriter |
[hide private]
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# Class TDTWriter

     object --+
              |
    ??.instance --+
                  |
                 TDTWriter

    A class for writing molecules to TDT files.

Instance Methods | [hide private]
GetNumDigits(...) GetNumDigits( (TDTWriter)arg1) -> int :... |
GetWrite2D(...) GetWrite2D( (TDTWriter)arg1) -> bool :... |
GetWriteNames(...) GetWriteNames( (TDTWriter)arg1) -> bool :... |
NumMols(...) NumMols( (TDTWriter)arg1) -> int : Returns the number of molecules written so far. |
SetNumDigits(...) SetNumDigits( (TDTWriter)arg1, (int)arg2) -> None :... |
SetProps(...) SetProps( (TDTWriter)arg1, (AtomPairsParameters)arg2) -> None :... |
SetWrite2D(...) SetWrite2D( (TDTWriter)self [, (bool)state=True]) -> None :... |
SetWriteNames(...) SetWriteNames( (TDTWriter)self [, (bool)state=True]) -> None :... |
__init__(...) __init__( (object)arg1, (str)fileName) -> None :... |
__reduce__(...) helper for pickle |
flush(...) flush( (TDTWriter)arg1) -> None : Flushes the output file (forces the disk file to be updated). |
write(...) write( (TDTWriter)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__ = `44`

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

Method Details | [hide private]

### GetNumDigits(...) |
    GetNumDigits( (TDTWriter)arg1) -> int :

        C++ signature :
            unsigned int GetNumDigits(RDKit::TDTWriter {lvalue})

### GetWrite2D(...) |
    GetWrite2D( (TDTWriter)arg1) -> bool :

        C++ signature :
            bool GetWrite2D(RDKit::TDTWriter {lvalue})

### GetWriteNames(...) |
    GetWriteNames( (TDTWriter)arg1) -> bool :

        C++ signature :
            bool GetWriteNames(RDKit::TDTWriter {lvalue})

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

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

### SetNumDigits(...) |
    SetNumDigits( (TDTWriter)arg1, (int)arg2) -> None :
        sets the number of digits to be written for coordinates

        C++ signature :
            void SetNumDigits(RDKit::TDTWriter {lvalue},unsigned int)

### SetProps(...) |
    SetProps( (TDTWriter)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::TDTWriter {lvalue},boost::python::api::object)

### SetWrite2D(...) |
    SetWrite2D( (TDTWriter)self [, (bool)state=True]) -> None :
        causes 2D conformations to be written (default is 3D conformations)

        C++ signature :
            void SetWrite2D(RDKit::TDTWriter {lvalue} [,bool=True])

### SetWriteNames(...) |
    SetWriteNames( (TDTWriter)self [, (bool)state=True]) -> None :
        causes names to be written to the output file as NAME records

        C++ signature :
            void SetWriteNames(RDKit::TDTWriter {lvalue} [,bool=True])

### __init__(...) (Constructor) |
    __init__( (object)arg1, (str)fileName) -> None :

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

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

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

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

### write(...) |
    write( (TDTWriter)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::TDTWriter {lvalue},RDKit::ROMol {lvalue} [,int=-1])