BALL::NumberOfHydrogenBondDonors Class Reference

#include <BALL/QSAR/simpleDescriptors.h>

Inheritance diagram for BALL::NumberOfHydrogenBondDonors:

[legend]

List of all members.

Public Member Functions
Constructors and Destructors
	NumberOfHydrogenBondDonors ()
	NumberOfHydrogenBondDonors (const NumberOfHydrogenBondDonors &nhbd)
	NumberOfHydrogenBondDonors (const String &expression)
virtual	~NumberOfHydrogenBondDonors ()
Accessors
void	setExpression (const String &expression)
const String &	getExpression () const
double	compute (AtomContainer &ac)
Assignment
NumberOfHydrogenBondDonors &	operator= (const NumberOfHydrogenBondDonors &nhbd)
Private Attributes
String	expression_

---

Detailed Description

This descriptor returns the number of the hydrogen bond donors of the molecule. If another set of atoms want to be used, it can be set via {setExpression}, with an Expression string as parameter.

Definition at line 1162 of file simpleDescriptors.h.

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Constructor & Destructor Documentation

BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors

(

)

Default constructor

BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors

(

const NumberOfHydrogenBondDonors &

nhbd

)

Copy constructor

BALL::NumberOfHydrogenBondDonors::NumberOfHydrogenBondDonors

(

const String &

expression

)

Expression constructor

virtual BALL::NumberOfHydrogenBondDonors::~NumberOfHydrogenBondDonors

(

)

[virtual]

Destructor

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Member Function Documentation

double BALL::NumberOfHydrogenBondDonors::compute

(

AtomContainer &

ac

)

[virtual]

Reimplemented from BALL::Descriptor.

const String& BALL::NumberOfHydrogenBondDonors::getExpression

(

)

const

NumberOfHydrogenBondDonors& BALL::NumberOfHydrogenBondDonors::operator=

(

const NumberOfHydrogenBondDonors &

nhbd

)

Assignment operator

void BALL::NumberOfHydrogenBondDonors::setExpression

(

const String &

expression

)

---

Member Data Documentation

String BALL::NumberOfHydrogenBondDonors::expression_ [private]

Definition at line 1219 of file simpleDescriptors.h.