ggl::chem::SMILESwriterOB Class Reference

Molecule to SMILES writer via OpenBabel. More...

#include <SMILESwriterOB.hh>

Public Member Functions
	SMILESwriterOB ()

Static Public Member Functions
static std::string	getSMILES (const Molecule &mol)

Static Protected Attributes
static std::auto_ptr < OpenBabel::OBConversion >	converter = std::auto_ptr<OpenBabel::OBConversion>()
	the OpenBabel conversion object used More...

Detailed Description

   Utility class to generate a canonical SMILES string from a molecule
   graph representation. It expects atom (node) and edge (bond) label
   following the Daylight's SMILES description. See 
   ggl::chem::SMILES_grammar for further details.

   It utilizes the OpenBabel library (http://openbabel.org) for the 
   conversion.

Author

Martin Mann (c) 2009 http://www.bioinf.uni-freiburg.de/~mmann/

Definition at line 34 of file SMILESwriterOB.hh.

Constructor & Destructor Documentation

ggl::chem::SMILESwriterOB::SMILESwriterOB

(

)

Member Function Documentation

static std::string ggl::chem::SMILESwriterOB::getSMILES ( const Molecule &  mol )

inlinestatic

Generates a canonical SMILES string of the given graph representation of a molecule.

NOTE: THE FUNCTIONALITY IS INCOMPLETE, i.e. only a few atom and bond types are possible! See class description!

Parameters

mol	the molecule graph to parse

Returns

a canonical SMILES string representing the given molecule

Definition at line 56 of file SMILESwriterOB.hh.

Field Documentation

std::auto_ptr< OpenBabel::OBConversion > ggl::chem::SMILESwriterOB::converter = std::auto_ptr<OpenBabel::OBConversion>()

staticprotected

Definition at line 40 of file SMILESwriterOB.hh.

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The documentation for this class was generated from the following file:

• src/ggl/chem/SMILESwriterOB.hh