BALL::NumberOfHydrogenBondAcceptors Class Reference
#include <BALL/QSAR/simpleDescriptors.h>
Inheritance diagram for BALL::NumberOfHydrogenBondAcceptors:
Public Member Functions | |
Constructors and Destructors | |
| NumberOfHydrogenBondAcceptors () | |
| NumberOfHydrogenBondAcceptors (const NumberOfHydrogenBondAcceptors &nhba) | |
| NumberOfHydrogenBondAcceptors (const String &expression) | |
| virtual | ~NumberOfHydrogenBondAcceptors () |
| const String & | getExpression () const |
| void | setExpression (const String &expression) |
| double | compute (AtomContainer &ac) |
Assignment | |
| NumberOfHydrogenBondAcceptors & | operator= (const NumberOfHydrogenBondAcceptors &nhba) |
Private Attributes | |
| String | expression_ |
Detailed Description
This descriptor returns the number of hydrogen bonds acceptor atoms. If other set of atoms should be considered as hydrogen bond acceptors then this can be set via setExpression with an Expression string as parameter.
Constructor & Destructor Documentation
| BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors | ( | ) |
Default constructor
| BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors | ( | const NumberOfHydrogenBondAcceptors & | nhba | ) |
Copy constructor
| BALL::NumberOfHydrogenBondAcceptors::NumberOfHydrogenBondAcceptors | ( | const String & | expression | ) |
Expression constructor
| virtual BALL::NumberOfHydrogenBondAcceptors::~NumberOfHydrogenBondAcceptors | ( | ) | [virtual] |
Destructor
Member Function Documentation
| double BALL::NumberOfHydrogenBondAcceptors::compute | ( | AtomContainer & | ac | ) | [virtual] |
Reimplemented from BALL::Descriptor.
| const String& BALL::NumberOfHydrogenBondAcceptors::getExpression | ( | ) | const |
Accessors
| NumberOfHydrogenBondAcceptors& BALL::NumberOfHydrogenBondAcceptors::operator= | ( | const NumberOfHydrogenBondAcceptors & | nhba | ) |
Assignment operator
| void BALL::NumberOfHydrogenBondAcceptors::setExpression | ( | const String & | expression | ) |