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

AtomHydrophobicityCalculator. More...

#include <AtomHydrophobicityCalculator.hpp>

Public Member Functions

 AtomHydrophobicityCalculator ()
 Constructs the AtomHydrophobicityCalculator instance. More...
 
 AtomHydrophobicityCalculator (const AtomHydrophobicityCalculator &calculator)
 Constructs a copy of the AtomHydrophobicityCalculator instance calculator. More...
 
 AtomHydrophobicityCalculator (const Chem::MolecularGraph &molgraph, Util::DArray &hyd_table)
 Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph. More...
 
 ~AtomHydrophobicityCalculator ()
 
void calculate (const Chem::MolecularGraph &molgraph, Util::DArray &hyd_table)
 Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph. More...
 
AtomHydrophobicityCalculatoroperator= (const AtomHydrophobicityCalculator &calculator)
 Copies the AtomHydrophobicityCalculator instance calculator. More...
 

Detailed Description

AtomHydrophobicityCalculator.

See also
[CATA]

Constructor & Destructor Documentation

◆ AtomHydrophobicityCalculator() [1/3]

CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator ( )

Constructs the AtomHydrophobicityCalculator instance.

◆ AtomHydrophobicityCalculator() [2/3]

CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator ( const AtomHydrophobicityCalculator calculator)

Constructs a copy of the AtomHydrophobicityCalculator instance calculator.

Parameters
calculatorThe AtomHydrophobicityCalculator to copy.

◆ AtomHydrophobicityCalculator() [3/3]

CDPL::MolProp::AtomHydrophobicityCalculator::AtomHydrophobicityCalculator ( const Chem::MolecularGraph molgraph,
Util::DArray hyd_table 
)

Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.

Parameters
molgraphThe molecular graph for which to perceive the atom hydrophobicities.
hyd_tableThe output vector where to store the atom hydrophobicities.

◆ ~AtomHydrophobicityCalculator()

CDPL::MolProp::AtomHydrophobicityCalculator::~AtomHydrophobicityCalculator ( )

Destructor.

Member Function Documentation

◆ calculate()

void CDPL::MolProp::AtomHydrophobicityCalculator::calculate ( const Chem::MolecularGraph molgraph,
Util::DArray hyd_table 
)

Perceives the hydrophobicities of the atoms in the molecular graph a\ molgraph.

Parameters
molgraphThe molecular graph for which to perceive the atom hydrophobicities.
hyd_tableThe output vector where to store the atom hydrophobicities.

◆ operator=()

AtomHydrophobicityCalculator& CDPL::MolProp::AtomHydrophobicityCalculator::operator= ( const AtomHydrophobicityCalculator calculator)

Copies the AtomHydrophobicityCalculator instance calculator.

Parameters
calculatorThe AtomHydrophobicityCalculator to copy.
Returns
A reference to itself.

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