KCFMolecule Class Reference

#include <kcfmolecule.h>

Inheritance diagram for KCFMolecule:

List of all members.

Public Member Functions
	KCFMolecule ()
virtual	~KCFMolecule ()
void	readKCF (string aFileName) throw ( CError )
void	writeKCF (string aFileName)
virtual Atom *	addAtom (string aSymbol) throw ( CError )

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Detailed Description

this is a subclass of molecules providing special functions for molecules represented in KCF format

Author:

Jean-Luc Perret

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Constructor & Destructor Documentation

KCFMolecule::KCFMolecule (   )

class constructor.

virtual KCFMolecule::~KCFMolecule (   )  [virtual]

class desctructor.

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Member Function Documentation

virtual Atom* KCFMolecule::addAtom (  string  aSymbol  )  throw ( CError ) [virtual]

adds an atom to the kcf molecule.

void KCFMolecule::readKCF (  string  aFileName  )  throw ( CError )

reads the molecule description from a KCF file. The internal representation of the molecule is the Atom KEGG atoms, so the function Elements:loadDefinition should have previously loaded the KEGG atom definition types). It is not possible to mix KCF and MOL files. A function readKCFconverted should be written to read KCF file with an internal representation of elements. WARNING this function only reads the first entry in the kcf file.

void KCFMolecule::writeKCF (  string  aFileName  )

writes a kcf file.

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

• src/kcfmolecule.h

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