Chem.rdmolfiles.TDTWriter

Package Chem :: Module rdmolfiles :: Class TDTWriter |
[hide private]
[frames] | no frames]

# Class TDTWriter

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

    A class for writing molecules to TDT files.

Instance Methods | [hide private]
GetNumDigits(...) C++ signature:... |
GetWrite2D(...) C++ signature:... |
GetWriteNames(...) C++ signature:... |
NumMols(...) Returns the number of molecules written so far. |
SetNumDigits(...) sets the number of digits to be written for coordinates... |
SetProps(...) Sets the properties to be written to the output file... |
SetWrite2D(...) causes 2D conformations to be written (default is 3D conformations)... |
SetWriteNames(...) causes names to be written to the output file as NAME records... |
__init__(...) C++ signature:... |
flush(...) Flushes the output file (forces the disk file to be updated). |
write(...) Writes a molecule to the output file. |
Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__getattribute__`, `__hash__`, `__reduce__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__str__`

Class Variables | [hide private]
| __instance_size__ = `44`

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

Method Details | [hide private]

### GetNumDigits(...) |
    C++ signature:
    GetNumDigits(RDKit::TDTWriter {lvalue}) -> unsigned int

### GetWrite2D(...) |
    C++ signature:
    GetWrite2D(RDKit::TDTWriter {lvalue}) -> bool

### GetWriteNames(...) |
    C++ signature:
    GetWriteNames(RDKit::TDTWriter {lvalue}) -> bool

### NumMols(...) |
    Returns the number of molecules written so far.

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

### SetNumDigits(...) |
    sets the number of digits to be written for coordinates
    C++ signature:
        SetNumDigits(RDKit::TDTWriter {lvalue}, unsigned int) -> void*

### SetProps(...) |
    Sets the properties to be written to the output file

      ARGUMENTS:

        - props: a list or tuple of property names

    C++ signature:
        SetProps(RDKit::TDTWriter {lvalue}, boost::python::api::object) -> void*

### SetWrite2D(...) |
    causes 2D conformations to be written (default is 3D conformations)
    C++ signature:
        SetWrite2D(RDKit::TDTWriter {lvalue} self, bool state=True) -> void*

### SetWriteNames(...) |
    causes names to be written to the output file as NAME records
    C++ signature:
        SetWriteNames(RDKit::TDTWriter {lvalue} self, bool state=True) -> void*

### __init__(...) (Constructor) |
    C++ signature:
    __init__(_object*, std::string fileName) -> void*
Overrides: object.__init__

### flush(...) |
    Flushes the output file (forces the disk file to be updated).

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

### write(...) |
    Writes a molecule to the output file.

      ARGUMENTS:

        - mol: the Mol to be written
        - confId: (optional) ID of the conformation to write

    C++ signature:
        write(RDKit::TDTWriter {lvalue} self, RDKit::ROMol {lvalue} mol, int confId=-1) -> void*