ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP > Class Template Reference

SMILES graph storage OpenBabel using STL SMILES-GraphPointer map. More...

#include <GS_SMILES_OB.hh>

Inheritance diagram for ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP >:

Public Member Functions
virtual void	add (const Molecule &graph)
virtual void	addMolecule (const Molecule &graph)
	GS_SMILES_OB_MOLp (SMILES_MOL_MAP &smiles2mol)
virtual	~GS_SMILES_OB_MOLp ()

Data Fields
size_t	reportedHits

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 Member Functions
virtual bool	insert2map (const std::string &SMILES, const Molecule &graph)

Protected Attributes
SMILES_MOL_MAP *	smiles2mol

Detailed Description

template<class SMILES_MOL_MAP>
class ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP >

   A Graph_Storage implementation that converts each added Molecule graph
   into a SMILES string representation and adds it, if not already
   existing, to the specified STL map container using the SMILES as key
   and the pointer to the newly allocated Molecule object as value.

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 179 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 SMILES_MOL_MAP >

ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP >::GS_SMILES_OB_MOLp

(

SMILES_MOL_MAP &

smiles2mol

)

Construction

Parameters

smiles2mol

the STL inserter to which each generated SMILES and its molecule is assigned to

template<class SMILES_MOL_MAP >

virtual ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP >::~GS_SMILES_OB_MOLp ( )

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 SMILES_MOL_MAP >

virtual void ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP >::addMolecule ( const Molecule &  graph )

virtual

Rewrites the given molecule to SMILES and adds it to a contained

Parameters

graph

the molecule to add.

Implements ggl::chem::GS_chem.

template<class SMILES_MOL_MAP >

virtual bool ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP >::insert2map ( const std::string &  SMILES, const Molecule &  graph  )

protectedvirtual

Field Documentation

template<class SMILES_MOL_MAP >

size_t ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP >::reportedHits

Definition at line 190 of file GS_SMILES_OB.hh.

template<class SMILES_MOL_MAP >

SMILES_MOL_MAP* ggl::chem::GS_SMILES_OB_MOLp< SMILES_MOL_MAP >::smiles2mol

protected

the map where each SMILES string is mapped to the represented molecule

Definition at line 185 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