ggl::chem::GS_SMILES_OB< STL_INSERTER > Class Template Reference

SMILES graph storage OpenBabel. More...

#include <GS_SMILES_OB.hh>

Inheritance diagram for ggl::chem::GS_SMILES_OB< STL_INSERTER >:

Public Member Functions
virtual void	add (const Molecule &graph)
virtual void	addMolecule (const Molecule &graph)
	GS_SMILES_OB (STL_INSERTER insert)
virtual	~GS_SMILES_OB ()
	Destruction. More...

Protected Types
typedef boost::filtered_graph < Molecule, edge_is_in_component, node_is_in_component >	ComponentGraph
typedef std::vector< int >	ComponentIdVec
typedef boost::property_map < Molecule, PropNodeIndex > ::const_type	IndexMap
	the type of a constant index map of a Molecule boost graph More...

Protected Attributes
STL_INSERTER	insert
	the std::inserter where each SMILES string is reported to More...

Detailed Description

template<class STL_INSERTER>
class ggl::chem::GS_SMILES_OB< STL_INSERTER >

    A Graph_Storage implementation that converts each added Molecule graph
    into a SMILES string representation and adds it to the specified 
    STL string container.

    Usage Examples :

      * //////////////////////////////////////////////////////////////////////
      * 
      * std::set< std::string > SMILES_set;
      * typedef std::insert_iterator< SMILES_set > SMILES_set_inserter;
      * 
      * SMILES_set smilesSet;
      * SMILES_set_inserter insertSet(smilesSet, smilesSet.end());
      * 
      * ggl::chem::GS_SMILES_OB< SMILES_set_inserter > gs_set(insertSet);
      * 
      * //////////////////////////////////////////////////////////////////////
      * 
      * std::vector< std::string > SMILES_vector;
      * typedef std::back_insert_iterator< SMILES_vector > SMILES_vector_inserter;
      * 
      * SMILES_vector smilesVec;
      * SMILES_vector_inserter insertVec(smilesVec);
      * 
      * ggl::chem::GS_SMILES_OB< SMILES_vector_inserter > gs_vec(insertVec);
      * 
      * //////////////////////////////////////////////////////////////////////
      * 

Author

Martin Mann (c) 2008 http://www.bioinf.uni-freiburg.de/~mmann/

Template Parameters

STL_INSERTER

an STL insert iterator (e.g. std::insert_iterator) to add all SMILES to store to

Definition at line 60 of file GS_SMILES_OB.hh.

Member Typedef Documentation

typedef boost::filtered_graph< Molecule , edge_is_in_component , node_is_in_component > ggl::chem::GS_chem::ComponentGraph

protectedinherited

a component graph definition if more than one connected component present is present and it is needed to split the graph to report into its components

Definition at line 128 of file GS_chem.hh.

typedef std::vector<int> ggl::chem::GS_chem::ComponentIdVec

protectedinherited

the container type used to represent the connected component id for each node

Definition at line 32 of file GS_chem.hh.

typedef boost::property_map<Molecule, PropNodeIndex>::const_type ggl::chem::GS_chem::IndexMap

protectedinherited

Definition at line 35 of file GS_chem.hh.

Constructor & Destructor Documentation

template<class STL_INSERTER >

ggl::chem::GS_SMILES_OB< STL_INSERTER >::GS_SMILES_OB

(

STL_INSERTER

insert

)

Construction

Parameters

insert

the STL inserter to which each generated SMILES is assigned to

template<class STL_INSERTER >

virtual ggl::chem::GS_SMILES_OB< STL_INSERTER >::~GS_SMILES_OB ( )

virtual

Member Function Documentation

virtual void ggl::chem::GS_chem::add ( const Molecule &  graph )

virtualinherited

The reported graphs is split into its individual independent components. Each component is forwarded to addMolecule to be implemented by any sub class.

Parameters

graph

the graph object to add that encodes one or more molecules

Implements ggl::Graph_Storage.

template<class STL_INSERTER >

virtual void ggl::chem::GS_SMILES_OB< STL_INSERTER >::addMolecule ( const Molecule &  graph )

virtual

Adds the SMILES string representation of a given graph to a string container.

Parameters

graph

the Graph object to add.

Implements ggl::chem::GS_chem.

Field Documentation

template<class STL_INSERTER >

STL_INSERTER ggl::chem::GS_SMILES_OB< STL_INSERTER >::insert

protected

Definition at line 65 of file GS_SMILES_OB.hh.

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

• src/ggl/chem/GS_SMILES_OB.hh