Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | List of all members
CDPL::MolProp::TPSACalculator Class Reference

TPSACalculator. More...

#include <TPSACalculator.hpp>

Public Member Functions

 TPSACalculator ()
 Constructs the TPSACalculator instance. More...
 
 TPSACalculator (const Chem::MolecularGraph &molgraph)
 Constructs the TPSACalculator instance and calculates the TPSA of the molecular graph molgraph. More...
 
double calculate (const Chem::MolecularGraph &molgraph)
 Calculates the TPSA of the molecular graph molgraph. More...
 
double getResult () const
 Returns the result of the last TPSA calculation. More...
 

Detailed Description

TPSACalculator.

See also
[TPSA]

Constructor & Destructor Documentation

◆ TPSACalculator() [1/2]

CDPL::MolProp::TPSACalculator::TPSACalculator ( )

Constructs the TPSACalculator instance.

◆ TPSACalculator() [2/2]

CDPL::MolProp::TPSACalculator::TPSACalculator ( const Chem::MolecularGraph molgraph)

Constructs the TPSACalculator instance and calculates the TPSA of the molecular graph molgraph.

The calculated TPSA can be retrieved by a call to getResult().

Parameters
molgraphThe molecular graph for which to calculate the TPSA.

Member Function Documentation

◆ calculate()

double CDPL::MolProp::TPSACalculator::calculate ( const Chem::MolecularGraph molgraph)

Calculates the TPSA of the molecular graph molgraph.

Parameters
molgraphThe molecular graph for which to calculate the TPSA.
Returns
The calculated TPSA of the molecular graph molgraph.

◆ getResult()

double CDPL::MolProp::TPSACalculator::getResult ( ) const

Returns the result of the last TPSA calculation.

Returns
The result of the last TPSA calculation, or zero if a calculation has not yet been performed.

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