TPSACalculator.hpp File Reference

Definition of class CDPL::MolProp::TPSACalculator. More...

#include "CDPL/MolProp/APIPrefix.hpp"
#include "CDPL/Chem/PatternAtomTyper.hpp"

Go to the source code of this file.

Classes
class	CDPL::MolProp::TPSACalculator
	Calculation of the topological polar surface area (TPSA) of molecular graphs based on fragment contributions. More...

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

Detailed Description

Definition of class CDPL::MolProp::TPSACalculator.