Data Structures
class	AP_disabled
	disables aromaticity prediction More...

class	AP_NSPDK
	NSPDK-based aromaticity prediction. More...

class	AP_NSPDK_Model
	NSPDK aromaticity model. More...

class	AromaticityPerception
	Interface - aromaticity prediction. More...

class	ChemRule
	Chemical graph grammar rule. More...

class	ChemRule_Constants
	Consistency codes and constants. More...

class	ClassIDGraph

class	EC_MoleculeDecomposition
	Molecule energy ala Jankowski et al. More...

class	EnergyCalculation
	Interface molecule energy calculation. More...

class	EnergyCalculationConstants
	Constants for energy calculations. More...

class	GS_chem
	Interface molecule graph storage. More...

class	GS_MolCheck
	Molecule correction graph storage. More...

class	GS_SMILES
	SMILES graph storage. More...

class	GS_SMILES_MOL
	SMILES graph storage using STL SMILES-Graph map. More...

class	GS_SMILES_MOLp
	SMILES graph storage using STL SMILES-GraphPointer map. More...

class	GS_SMILES_OB
	SMILES graph storage OpenBabel. More...

class	GS_SMILES_OB_MOL
	SMILES graph storage OpenBabel using STL SMILES-Graph map. More...

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

class	LeftSidePattern
	LeftSidePattern graph of a ggl::chem::ChemRule. More...

class	MC_MC_NodeAdjacency
	Match constraints of MoleculeComponents. More...

class	MC_MC_NodeLabel

class	MoleculeComponent
	Molecule component definition. More...

class	MoleculeComponent_GML_grammar
	MoleculeComponent parser. More...

class	MoleculeComponent_GMLparser
	MoleculeComponent parser. More...

class	MoleculeDecomposition
	Molecule energy estimation ala Jankowski et al. More...

class	MoleculeOB
	OpenBabel molecule object port. More...

class	MoleculeUtil
	Molecule utility factory. More...

class	MR_Reactions
	Reaction match reporter. More...

class	Reaction
	Reaction description. More...

class	ReactionRateCalculation
	Interface reaction rate calculation. More...

class	ReactionTransitionState
	Transition state of a reaction. More...

class	RRC_ArrheniusLaw
	Arrhenius law based reaction rate calculation. More...

class	RRC_Fixed

class	RRC_TState

class	SMILES_grammar
	SMILES molecule parser. More...

class	SMILESparser
	SMILES molecule parser. More...

class	SMILESwriter
	Molecule to SMILES writer. More...

class	SMILESwriterOB
	Molecule to SMILES writer via OpenBabel. More...

Typedefs
typedef std::map< const ggl::chem::Molecule *, std::string >	Graph2SmilesMap

typedef std::map< std::string, MoleculeComponent >	GroupMap

typedef ggl::Graph	Molecule

typedef ggl::Graph_NodeProperties	Molecule_AtomProperties

typedef ggl::Graph_EdgeProperties	Molecule_BondProperties

typedef sgm::Graph_boost < Molecule, PropNodeLabel, PropEdgeLabel, PropNodeIndex >	Molecule_Graph
	Wrapper typedef to use a Molecule within the SGM Graph_Interface. More...

typedef sgm::Graph_boostV_p < Molecule, PropNodeLabel, PropEdgeLabel, PropNodeIndex >	Molecule_Graph_V

typedef ggl::NodeIndexSet	NodeIndexSet
	Set of node indices. More...

typedef ggl::NodeIndexVec	NodeIndexVec
	Vector of node indices. More...

typedef ggl::PropEdgeLabel	PropEdgeLabel

typedef ggl::PropNodeIndex	PropNodeIndex

typedef ggl::PropNodeLabel	PropNodeLabel

typedef ggl::RightSidePattern	RightSidePattern
	RightSidePattern graph of a ggl::chem::ChemRule. More...

typedef std::map< std::string, ggl::chem::Molecule * >	Smiles2GraphMap

Typedef Documentation

typedef std::map< const ggl::chem::Molecule*, std::string > ggl::chem::Graph2SmilesMap

Type for mapping of graph implementations to SMILES strings

Definition at line 74 of file MR_Reactions.hh.

typedef std::map< std::string, MoleculeComponent > ggl::chem::GroupMap

Container for molecule group ID -> subgraph mappings

   Container to store the IDs of molecular groups that can be represented
   within molecules by a single node and that are replaced by according
   subgraphs (stored within this container).

Definition at line 45 of file MoleculeUtil.hh.

typedef ggl::Graph ggl::chem::Molecule

The boost graph based molecule representation of atoms and bonds