FunctionalGroupList.hpp File Reference

Definition of the class CDPL::MolProp::FunctionalGroupList. More...

#include <memory>
#include <sstream>
#include "CDPL/MolProp/APIPrefix.hpp"
#include "CDPL/Chem/FragmentList.hpp"
#include "CDPL/Chem/BasicMolecule.hpp"
#include "CDPL/Chem/SMILESMolecularGraphWriter.hpp"
#include "CDPL/Chem/ProtonationStateStandardizer.hpp"
#include "CDPL/Util/BitSet.hpp"

Go to the source code of this file.

Classes
class	CDPL::MolProp::FunctionalGroupList
	Implementation of Ertl's algorithm [FGPE] for the identification of functional groups in organic molecules. More...

Namespaces
	CDPL
	The namespace of the Chemical Data Processing Library.
	CDPL::MolProp
	Contains classes and functions related to the calculation/preciction of physicochemical molecular properties.

Detailed Description

Definition of the class CDPL::MolProp::FunctionalGroupList.