Package Chem :: Module rdmolfiles :: Class SDWriter

Class SDWriter

 object --+    
          |    
??.instance --+
              |
             SDWriter

A class for writing molecules to SD files.

Instance Methods

[hide private]

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

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

__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__ = 36

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

NumMols(...)

Returns the number of molecules written so far.


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

SetProps(...)

Sets the properties to be written to the output file

  ARGUMENTS:

    - props: a list or tuple of property names


C++ signature:
    SetProps(RDKit::SDWriter {lvalue}, boost::python::api::object) -> 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::SDWriter {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::SDWriter {lvalue} self, RDKit::ROMol {lvalue} mol, int confId=-1) -> void*

Class SDWriter

NumMols(...)

SetProps(...)

__init__(...) (Constructor)

flush(...)

write(...)

init(...)
(Constructor)