BALL::NumberOfHydrogenBondDonors Class Reference
#include <BALL/QSAR/simpleDescriptors.h>
Inheritance diagram for BALL::NumberOfHydrogenBondDonors:
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.
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
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 | ) |