Package rdkit :: Package Chem :: Module rdmolfiles :: Class TDTWriter

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 : sets the number of digits to be written for coordinates

SetProps(...)
SetProps( (TDTWriter)arg1, (AtomPairsParameters)arg2) -> None : Sets the properties to be written to the output file

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

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

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

__reduce__(...)

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

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__

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__( (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::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

Overrides: object.__init__

reduce(...)

Overrides: object.__reduce__: (inherited documentation)

close(...)


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

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

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 [,int=-1])